Supporting Information

© Copyright Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, 2008

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Supplementary Information

Table S1. The common names of the marketed orally bio-available drug collection.

8-MOP Dipentum Lanoxicaps Piroxicam Abacavir Diquinol Lansoprazole Placidyl Accolate Disalcid Lariam Pletal Accutane Disopyramidephospha Lasix Pondimin

Acenocoumarol Ditropan Leflunomide Prandin Acetaminophen Diucardin Lescol Prazosin Acetazolamide Diulo Letrozol Precose Acetohexamide DivalproexSodium Leukeran Prednisone

Acitretin Dofetilide Levatol Prelay Acrivastine Dolobid Levodopa Prinivil

Actigall Domperidone Librium Procardia Actonel Donepezil Lipitor propafenone Actos Dopamet Loniten Propoxyphene Adalat Doxazosin lopinavir Provigil Adefoir DoxepinHCl Lorabid Quetiapine

Adefovir Doxylamine Loratadine Raloxifene Agenerase Drisdol Lovastatin Ramipril Aggrenox Dronabinol Luvox Raxar Agrylin Droxia Lysodren Remeron Albenza Dulcolax Macrodantin Repaglinide Albuterol Duretic Manerix Requip Aldomet dutasteride Maprotiline Rescriptor

Alendronate Dycill Marplan Restoril Alfacalcidol Dyrenium Matulane Revia

Alkeran Edecrin Maxalt Riazatriphan Alosetron Efavirenz Mebaral risperidone alprazolam Effexor Mebendazole Ritonavir Altretamine Emtricitabine Meclizine Rosiglitazone

Ambien Enalapril Mefloquinehydrochlo Rythmol Amerge Enoxacin Megace Sabril

Amethopterin Epitol Meloxicam Salagen Amiloride Epivir Memantine Salflex

Amobarbital Eprosartan Meprospan Salsalate Amoxapine Equanil meropenem Saluron

Amphetamine Ergotamine methotrexate saquinavir Ampicillin Erymax methylphenidate Sectral Amprenavir Estazolam Metyrapone Selegiline

Ancobon Ethionamide Micanol Septra Android Etodolac Micronor Serax

Anileridine Exemestane Midodrine sertraline Anisindione Ezetimibe Mifepristone SibutramineHCl

Antabuse Famotidine Miglitol Simvastatin Anturan Famvir Mirapex Sinemet Anzemet Fansidar Mirtazapine Sintrom Aralen Fareston modafinil Sirolimus

Aripiprazole Felbamate Modicon Skelid Arlidin Felbatol Moduretic Soma

Aromasin Feldene Molindone Sotalol Asacol Felodipine Moricizine Starlix

Asendin Fenesin nabumetone Sular

2

aspirin Fenofibrate nadolol Surgam Ativan Fexofenadine Nafcil Synflex

atovaquone finasteride Nalcrom Tacaryl Avandia Flavoxate Nalfon Tagamet Avapro Flecainide Nallpen Talwin Axert Florinef Nardil Tambocor Axid Flucloxacillin Nateglinide Tamiflu

Azatadine Flumadine Navane Tamoxifen Azathioprine Fluoxetine nefazodone Tapazole

baclofen fluoxymesterone Neggram Targretin Bactocill Fosinopril Nelfinavir Tasmar Banflex Gabapentin Neoral Tegaserod

benazepril Gabitril Neptazane Telithromycin Benemid Galantamine Nevirapine telmisartan

Benzonatate Gantanol niacin Temodar Bepridil Gantrisin Nicardipine Temozolomide

bexarotene gemfibrozil Nilutamide Tenofovir bosentan GemifloxacinMesylat Nimodipine Tenormin

buprenorphine Gencor Nisoldipine Tenuate Bupropion Geopen Nitazoxanide Testolactone Calcitriol Gleevec Nitisinone Testred Capozide Glimepiride Nizoral Teveten Carbex Glipzide Nolvadex thalidomide

Casodex glyburide Norflex Tiagabine cefadyl Glyset Norgestimate Ticlopidine Cefzil GranisetronHCL Norgestrel Tizanidine

celecoxib Grisactin Norvasc Tocainide Celexa Guaifenesin Oestrone Tolazamide

Cerivastatin Hexalen Olanzapine Tolcapone Cilazapril Hiprex Olmesartan Tolmetin Cinobac Hivid Olsalazine Tolterodine

Ciprofloxacin Hydrocodone Omnipen topiramate Citalopram Hydromox Ondasetron Toradol Claforan Hydroxyurea Optimine Torecan Claripex Hytrin Orap TramadolHCl

Clemastine Ibandronate Orbenin Trancot Cleocin Imatinib Oretic Trandate

Clobazam Imuran orfadin trandolapril ClomipheneCitrate Indapamide Orudis trazodone Clorazepatedipotass Indinavir Oruvail Trental

Clozapine Inversine Oseltamivir Tricor Clozaril Ionamin Ovcon Trileptal Cogentin Ipodate Ovrette troglitazone Colprone Irbesartan Oxaprozin Troleandomycin Comtan isocarboxazid Oxazepam Ultram

Condylox Isolan Oxcarbazepine Unipen Coreg Isoniazid Oxsoralen Urex

Desogestrel Isosorbidedinitrate OxybutyninChloride Urodine diamox Isosorbidemononitra oxycodone Valganciclovir

Diazepam Isotretinoin Oxycontin Valium Dicoumarol Kaletra Oxymetholone Valsartan Didanosine Keflex Pacerone Valtrex

Dideoxycytidine Keflin Pamelor VanlafaxineHCL Didrex Keftab Pantoprazole Vasotec

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Didronel Keppra Papaverine Verapamil Diethylpropion Kerlone Parnate Vermox

Diflucan Ketek Paroxetine Vesprin Diflunisal Ketoprofen Pemoline viagra Digitoxin Ketorolac Penetrex Wellbutrin

Dihydromorphinone ketotifen Pentasa Wytensin Dilantin Klonopin Pentazocine Yodoxin Dilaudid Kytril Phenelzine Zaleplon Diltiazem Labetalol Phenobarbital Zemplar Dimelor Lamictal Pilocarpine Zidovudine

Diodoquin Lamisil Pindolol Ziprasidone Diovan Lamivudine Pioglitazone Zolpidem

Table S2. List of anticancer drugs used for the evaluation.

STRUCTURE BRAND NAME ADMINISTRATION 1 Hydroxyurea Hydrea, Droxia, Mylocel Oral 2 Fluorouracil Efudex Fluoroplex Topical 3 Mesna Mesnex Oral, IV 4 6-Mercaptopurine Purinethol Oral 5 Mustargen Mechlorethamine IV 6 Thioguanine Thioguanine Tabloid Oral 7 Dacarbazine DTIC-Dome IV 8 Thiotepa Thioplex IV 9 Temozolomide Temodar oral

10 tegafur 11 Altretamine Hexamethylmelamine Oral 12 Carmustine BiCNU IV 13 Procarbazine Matulane Oral 14 DECITABINE Dacogen IV 15 INF 16 Aminoglutethimide Cytadren Oral 17 Lomustine CCNU Oral 18 Pamidronate disodium Aredia IV 19 Cytarabine Cytosar-U IV,IM,SubQ 20 Azacitidine Vidaza SubQ 21 Busulfan Busulfex IV, oral 22 Thalidomide Thalomid Oral 23 Ifosfamide Ifex IV 24 gemcitabine 25 Streptozocin Zanosar IV 26 Pentostatin Nipent IV 27 Dexrazoxane Zinecard IV 28 Zoledronic Acid Zometa IV 29 estradiol 30 Flutamide Eulexin Oral 31 azathioprine

32 fludarabine 33 Letrozole Femara Oral 34 2-Chlorodeoxyadenosine Leustatin IV

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35 Cladribine Leustatin IV 36 Anastrozole Arimidex Oral 37 Exemestane Aromasin Oral 38 Isotretinoin Accutane Oral 39 formestane 40 Chlorambucil Leukeran oral 41 Melphalan Alkeran Oral,IV 42 TNF 43 fotemustine 44 Nilutamide Nilandron® , Anandron Oral 45 Mitomycin-C Mutamycin IV 46 IL 47 Fluoxymesterone Halotestin Oral 48 Bexarotene Targretin Oral 49 Meticorten Prednisone Oral 50 Capecitabine Xeloda® Oral 51 Hydrocortisone Ala-Cort Oral, Topical 52 Tamoxifen Novaldex Oral 53 Methylprednisolone Duralone , Medralone IV,Oral 54 megestrol 55 medroxyprogesterone

56 Dexamethasone Dexasone, Diodex IV, Oral, Topical 57 amsacrine 58 Toremifene Fareston Oral 59 Topotecan Hycamtin IV 60 Pemetrexed Alimta IV 61 Bicalutamide Casodex Oral 62 mycophenolate mofetil 63 Estramustine Emcyt Oral 64 Mitoxantrone Novantrone IV 65 Mitoxantrone Novantrone IV 66 Methotrexate Rheumatrex, Trexall IV, IM 67 Leucovorin Calcium Leucovorin IV,IM,Oral 68 Raloxifene Evista Oral 69 idarubicin 70 Daunorubicin Cerubidine IV 71 Doxorubicin Adriamycin , Rubex IV 72 Camptosar Camptothecin-11, CPT-11 IV 73 Irinotecan Camptosar Iv 74 Etoposide Toposar, VePesid, Etopophos Oral,IV 75 Teniposide Vumon IV 76 Tretinoin tocoferil ATRA Oral 77 Tretinoin Vesanoid Oral 78 Vinorelbine Vinorelbine Tartrate IV 79 vindesine 80 tacrolimus 81 Docetaxel Taxotere IV 82 Vinblastine Velban, Alkaban-AQ oral 83 aclarubicin 84 Vincristine Oncovin, Vincasar Pfs IV 85 Paclitaxel Taxol, Onxal IV 86 sirolimus 87 mithramycin 88 ciclosporin

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89 Bleomycin Blenoxane IV,IM,SubQ

Table S3. List of Cardiovascular drugs used for the evaluation.

STRUCTURE BRAND NAME ADMINISTRATION

1 nicotinic acid Niacin Oral 2 isoamyl nitrate oral 3 Dopamine Intropine 4 acipimox Olbetam Capsules oral 5 tranexamic acid Amstat 6 hydralazine Apresoline Oral 7 Norepinephrine Norepinephrine 8 mexiletine Mexitil oral 9 acetylsalicylic acid Salospir oral

10 mannitol 11 Epinephrine Primatene 12 Tocainide Tonocard Oral 13 Guanethidine Ismelin, Serpasil Oral 14 minoxidil Loniten Oral 15 methyldopa Aldomet Oral 16 Captopril Capoten Oral 17 nitroglycerin Nitro-Bid, Nitrostat Oral, transdermal (patch) 18 amiloride Midamor Oral 19 Clonidine Catapres Oral

20 diazoxide PROGLYCEM Oral 21 Guanabenz Oral 22 lidocaine Xylocaine Intravenous 23 procainamide Pronestyl Oral 24 isosorbide dinitrate Isordil oral 25 isorbid Imdur oral 26 moxonidine Physiotens oral 27 clofibrate Atromid-S Oral 28 Pindolol Visken Oral 29 gemfibrozil Lobid Oral 30 phenytoin Losec Intravenous 31 triamterene Dyrenium) Oral 32 Midodrine ProAmatine 33 ticlopidine Ticlid Oral 34 oxprenolol SLOW TRASICOR Oral 35 atenolol Tenoretic Oral 36 trimetazidine

37 Adenosine Adenocard Injection 38 metoprolol Lopressor oral, intravenous 39 Sotalol Betapace Oral

40 phentolamine ROGITINE Intravenous

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41 ciprofibrate Modalim Oral 42 Esmolol Brevibloc injection 43 hydrochlorothiazide Esidrix, Hydrodiuril Oral 44 Dobutamine Dobutrex

45 phenoxybenzamine Dibenzyline 46 betaxolol 47 warfarin Coumadin Oral, IV 48 nadolol Corgard Oral 49 Timolol Blocadren Oral 50 clopidogrel Plavix Oral 51 EpiQuinidine Quinaglute 52 bisoprolol Emcor Oral 53 Labetalol Normodyne, Trandate Oral 54 furosemide Lasix Oral 55 Acebutolol Sectral Oral 56 chlorthalidone Hygroton Oral 57 disopyramide Norpace Oral

58 propafenone Arythmol Oral

59 nifedipine Adalat, Procardia Oral 60 encainide Enkaid Oral 61 acenocoumarol NOOTROPIL 62 alprostadil Prostin injection 63 iloprost Ventavis Nebuliser solution 64 fenofibrate Supralip Oral 65 bezafibrate Zimbacol Oral 66 bumetanide Bumetanide Liquid Oral solution 67 indapamide NATRILIX Oral 68 Bepridil Vascor Oral 69 perindopril Coversyl Oral 70 Isradipine Dynacirc Oral 71 Enalapril Vasotec Oral,intravenous 72 celiprolol Celectol

73 Prazosin Minipress Oral 74 Ibutilide Corvert Oral 75 terazosin Hytrin Oral 76 ketanserin Sufrexal 77 sulfinpyrazone Anturane Oral 78 lovastatin Mavacor Oral 79 nebivolol NEBILET Oral

80 imidapril Tanatril Oral 81 Lisinopril Prinivil, Zestril Oral 82 carvedilol Oral 83 fluvastatin Lescol XL Oral 84 flecainide Tambocor Oral 85 diltiazem Cardizem Intravenous

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86 ramipril Tritace Oral 87 spironolactone 88 cilazapril Vascace Oral 89 nimodipine Nimotop oral 90 Simvastatin Zocor Oral 91 losartan COZAAR Oral 92 benazepril Fortekor Oral 93 irbesartan Aprovel Oral 94 pravastatin Lipitor Oral 95 Ranolazine Ranexa 96 trandolapril Gopten Oral 97 valsartan Co-Diovan Oral 98 quinapril Accupro Oral 99 candesartan Amias Oral

100 triflusal DISGREN 101 Dofetilide Tikosyn 102 VITAMIN K1 Oral

103 doxazosin Carduran CR Oral 104 verapamil Calan Oral 105 Nicardipine Cardene 106 propranolol Inderal Oral, intravenous 107 Moexipril Uniretic Oral 108 dipyridamole Dipyridamole Oral 109 telmisartan Micardis Oral 110 probucol Lorelco 111 fosinopril Staril Oral 112 Amiodarone Cordarone Intravenous 113 digitoxin Digitoxin Oral 114 digoxin Lanoxin Oral, intravenous

Table S4. List of Central Nervous System active drugs used for the evaluation

STRUCTURE BRAND NAME ADMINISTRATION

1 Lithium Eskalith Oral 2 paraldehyde Paraldehyde Injection 3 tranylcypromine Parnate oral 4 amphetamine Adderall 5 phenelzine Nardil Oral 6 betahistine Betahistine hydrochloride Oral 7 ethosuximide Zarontin Oral 8 divalproex sodium SEROQUEL Oral 9 phentermine Duromine; Lonamin oral

10 paracetamol Panadol; Medinol; Oral

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11 amantadine Symmetrel oral 12 chlormethiazole Heminevrin Oral 13 endrophonium NORCURON Powder for injection 14 levetiracetam Keppra Injection 15 gabapentin Neurontin oral 16 halothane 17 aspirin Aspro; Caprin; Oral 18 pyridostigmine Mestinon Oral 19 isoflurane 20 selegiline Eldepryl; Vivapryl oral 21 caffeine Caffedrine; NoDoz Oral 22 levodopa Levodopa; Larodopa oral 23 tacrine 24 sevoflurane sevoflurane inhalation 25 L-tryptophan tryptophan Oral 26 diethylpropion Tenuate; Tenuate Dospan; oral 27 ibuprofen Motrin, Paracetomol,Advil Oral 28 meprobamate Equanil 29 primidone Mysoline Oral 30 acetazolamide Diamoc Oral 31 neostigmine Neostigmine Bromide Oral 32 carbidopa Duodopa Intestinal gel 33 pentobarbital Nembutal Oral 34 naproxen Synflex Oral 35 isocarboxazid Marplan Oral

36 fenfluramine Ponderax oral 37 phenobarbital Phenobarbitone Oral 38 methylphenidate Ritalin oral 39 meptazinol Meptid 40 riluzole RILUTEK oral 41 carbamazepine Tegretol Oral, suppositories 42 viloxazine Vivalan Oral 43 ketamine Oral 44 benzphetamine Didrex oral 45 bupropion Wellbutrin Oral 46 thiopental Thiopental Injection BP Injection 47 etomidate Hypnomidate Injection 48 pethidine Pethidine Injection BP Injection 49 rivastigmine EXELON Oral 50 oxcarbazepine Trileptal Oral 51 phenytoin Phenytoin Injection BP Injection 52 diphenhydramine Benylin Chesty Coughs Oral 53 lamotrigine Lamictal Oral 54 benserazide Madopar CR Oral 55 tolmetin Tolectin oral 56 Salsalate Disalcid; Amigesic; Diagen Oral

9

57 propranolol Inderal Oral 58 ropinirole Requip oral 59 tolfenamicacid Clotam® Rapid oral 60 tramadol Zydol; Zamadol 61 Nortriptyline Pamelor, Allegron Oral 62 protriptyline Concordin Oral 63 mianserin Bolvidon Oral 64 mirtazapine Remeron oral 65 desipramine Pertofran Oral 66 moclobemide Manerix Oral 67 rizatriptan MAXALT Oral 68 orphenadrine Orphenadrine Oral Solution Oral 69 modafinil PROVIGIL Oral 70 chlormezanone Trancopal Oral 71 Venlafaxine Effexor Oral 72 amitriptyline Trytizol; Lentizol Oral 73 maprotiline Ludiomil Oral 74 doxepin Sinequan oral 75 imipramine Tofranil Oral 76 nitrazepam SOMNITE Suspension Oral 77 tropisetron NAVOBAN Ampoules Injection 78 promazine Promazine Syrup Oral 79 diazepam Diazepam Oral

80 hydromorphone Dilaudid 81 pentazocine Fortral 82 Galantamine Reminyl Oral 83 zolmitriptan Zomig Nasal spray 84 atropine Atropine Injection BP Minijet Injection 85 sulthiame

86 suxamethonium Bambec Oral

87 trimipramine Surmontil Oral 88 sumatriptan Imigran Oral 89 dothiepin Prothiaden Oral 90 codeine Solpadol Oral 91 chlordiazepoxide Librium Oral 92 metoclopramide Paramax Oral 93 azapropazone Rheumox Oral 94 temazepam Temazepam Elixir Oral 95 oxymorphone Numorphan 96 dihydrocodeine Drocode 97 benzhexol Broflex syrup Oral 98 flumazenil Anexate Injection 99 cocaine

100 entacapone COMTESS Oral 101 zaleplon Sonata Oral 102 sertraline Zoloft Oral

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103 zolpidem Stilnoct Oral 104 alprazolam Xanax Oral 105 fluoxetine Prozac Oral 106 methadone Physeptone 107 biperiden Akineton Oral 108 granisetron Kytril Injection 109 olanzapine Zyprexa Oral 110 flunitrazepam Rohypnol Oral 111 benorylate Benoral Oral 112 reboxetine Edronax Oral 113 Amoxapine Asendin Oral 114 pergolide Celance Oral 115 Clomipramine Anafranil Oral 116 oxycodone Oxycodone Oral 117 clonazepam Rivotril Oral 118 bromazepam Lexotan Oral 119 fluvoxamine Faverin Oral

120 lorazepam Ativan Injection 121 dolasetron Anzemet Oral 122 Citalopram Celexa Oral

123 prazepam 124 clozapine Clozaril Oral 125 naloxone Naloxone Hydrochloride Injection 126 loxapine Loxapac Oral 127 levomepromazine 128 paroxetine Seroxat Oral 129 lormetazepam Oral 130 naratriptan Naramig oral 131 fentanyl Sublimaze; Durogesic patch IV, transdermal 132 tenoxicam Mobiflex Oral 133 topiramate TOPAMAX Oral 134 naltrexone NALOREX Oral 135 sulpiride Sulpor Oral 136 Levomethadyl Orlaam Oral 137 nalbuphine Nubain 138 phenoperidine Operidine IV, Oral 139 cinnarizine Stugeron Oral 140 thioridazine Melleril Oral 141 trazodone Oral 142 hydroxyzine ATARAX Oral 143 pipamperone Dipiperon 144 tiagabine 145 Haloperidol Gabitril Oral 146 remifentanyl Ultiva IV 147 donepezil Aricept Oral 148 celecoxib Celebrex Oral

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149 benperidol Anquil Oral 150 azelastin Astelin nasal 151 Quetiapine Seroquel Oral 152 buspirone BUSPAR Oral 153 Mesoridazine Serentil Oral 154 quazepam 155 zopiclone Zimovane Oral 156 meclozine Sea-Legs Oral 157 dextromoramide Palfium Oral 158 quinagolide Norprolac oral 159 zuclopenthixol CLOPIXOL ACUPHASE Injection 160 perphenazine Seroxat Oral 161 Risperidone Risperdal Oral 162 Ziprasidone Geodon Oral 163 distigmine Ubretid Oral 164 lofepramine Gamanil oral 165 domperidone Motilium Suppositories 166 flupenthixol Fluanxol Oral

167 fluphenazine Fluphenazine Decanoate Oral 168 thioproperazine 169 cabergoline Cabaser; Dostinex oral 170 pimozide Orap Oral 171 buprenorphine Temgesic IV 172 nefazodone Dutonin Oral 173 penfluridol Oral 174 rocuronium Esmeron Injection 175 ambenonium 176 vecuronium NORCURON Powder for injection 177 pancuronium Pancuronium Bromide Injection 178 ergotamine 179 bromocriptine Parlodel oral 180 atracurium Tracrium Injection 181 mivacurium Mivacron Injection

Table S5. List of Topical drugs used for the evaluation.

STRUCTURE BRAND NAME ADMINISTRATION 1 urea Transdermal 2 monochloroacetic acid Mono Chlor Transdermal 3 hydroquinone Glyquin Transdermal 4 boric acid Transdermal 5 bichloroacetic acid BCA Transdermal 6 Fluorouracil Transdermal 7 aminolevulinic acid Transdermal 8 salicyclic acid Transdermal

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9 METHIONINE Transdermal 10 nicotine Transdermal 11 metronidazole Metrogel, Metro Cream Transdermal 12 eflornithine Vaniqua Transdermal 13 Fungoid Solution Pedinol Transdermal 14 mafenide Sulfamylon Transdermal 15 Sulfamylon MAFENIDE Transdermal 16 azelaic acid Azelex Transdermal 17 NITROFURAZONE FURACIN Transdermal 18 Monobenzone benoquin Transdermal 19 CROTAMITON Eurax Transdermal 20 Crotamiton Eurax Cream and Lotion Transdermal 21 ciclopirox Laprox Transdermal 22 Benzyl Benzoate Ascabiol Emulsion Transdermal 23 chloroxine Capitrol Transdermal 24 CAPITROL Transdermal 25 Methoxsalen Uvadex Transdermal 26 Triacetin Transdermal 27 Acyclovir Zovirax Transdermal 28 acycloguanosine Acyclovir Transdermal 29 zovirax Biovail Transdermal 30 ANTHRALIN Dithranol Transdermal 31 transderm nitro Transdermal 32 clonidine Catapres Transdermal 33 lidocaine Lidocaine Patch Transdermal 34 PANOXYL Transdermal 35 imiquimod Aldera Transdermal

36 penciclovir Denavir Transdermal 37 doxepin Prudoxin Transdermal 38 Tromantadine Viru-Merz Transdermal 39 naftifine Naftin Transdermal 40 andropatch Transdermal 41 Dyclonine Dyclone Transdermal 42 LINDANE Transdermal 43 terbinafine Lamisil Transdermal 44 Alitretinoin Panretin Transdermal 45 Masoprocol actinex Transdermal 46 scopolamine Atropine Transdermal 47 CAPSAICIN ZOSTRIX Transdermal 48 Tolnaftate Aftate Transdermal 49 Bifonazole MYCOSPOR Transdermal 50 BUTENAFINE HCL MENTAX Transdermal 51 Amorolfine Loceryl cream Transdermal 52 MALATHION Ovide Transdermal 53 BEXAROTENE Targetin Transdermal 54 TAZAROTENE AVAGE Transdermal

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55 oxybutynin Ditropan Transdermal 56 haloprogin Halotex Transdermal 57 hydrocortisone Transdermal 58 ortho tri-cyclen Transdermal 59 genitian violet Transdermal 60 desoximetasone Topicort Transdermal 61 econazole Spectazole Transdermal 62 Tioconazole Trosyd AF Transdermal 63 permethrin Actinin Transdermal 64 betamethasone Desonide Transdermal 65 triamcinolone Aristocort Transdermal 66 Diflucortolone Transdermal 67 Aclometasone Modrasone Cream Transdermal 68 diflorasone Florone , Maxiflor Transdermal 69 CLOBETASOL Cormax Transdermal 70 CLOCORTOLONE Pilavate-cloderm cream 71 Adapalene Differin Transdermal 72 calcipotriene Dovonex Transdermal 73 condylox Podofilox Transdermal 74 Isoconazole Travocort cream Transdermal 75 desonide Transdermal 76 CLEOCIN Clindamycin topical Transdermal 77 oxiconazole nitrate Oxistat Transdermal 78 triamcinolone acetonide Transdermal 79 flurandrenolide Cordan Cream Transdermal

80 sertaconazole Ertaczo Transdermal 81 HALOG(HALCINONIDE 0.1%) Halog Transdermal 82 clobetasol 17-propionate Temovate Transdermal 83 halobetasol propionate UltraVate Transdermal 84 fluocinonide Lidex Transdermal 85 fluticasone propionate Transdermal 86 mupirocin Bactroban ointment Transdermal 87 amcinonide Cyclocort Transdermal 88 clenia Transdermal 89 MOMETASONE FUROATE Elocon Transdermal 90 ketoconazole Nizoral Transdermal 91 neomycin E 92 Erythromycin Benzamycin Gel Transdermal 93 calcipotriene Dovonex Transdermal 94 pimecrolimus Elidel Transdermal 95 nystatin Transdermal

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Table S6. List of Selected Pesticides used for the Log S evaluation.

STRUCTURE S (mg/L) x x (mg/ml) 1 Atraton 1604-1907 1762,29 1,762 2 Azinphos-Methyl 20.9-33 29,18 0,029 3 allidochlor 19617-20000 19786,17 19,786 4 Benzene 1720-1791 1774,82 1,775 5 Biphenyl 3.87-7.5 6,68 0,007 6 Chlordimeform 250-270 256,67 0,257 7 Clofenvinfos 124-145 139,75 0,140 8 Clofenvinfos 60 60,00 0,060 9 (2-Chlorophenoxy)acetic acidmol 1270-1278 1274,00 1,274

10 Chloropicrin 2000-2270 2180,00 2,180 11 Chlorothalonil 0,6 0,60 0,001 12 Chlorpyrifos-methyl 3.2-4.76 4,08 0,004 13 Coumaphos 1,5 1,50 0,002 14 Crotoxyphos 1000 1000,00 1,000 15 DDT(p,p) 0.001-0.045 0,02 0,000 16 Desmedipham 7 to 9 8,00 0,008 17 Desmetryne 580 580,00 0,580 18 Dialifor 0,18 0,18 0,000 19 Dichlofenthion 0.245-0.3 0,26 0,000 20 Dichlorophen 30 30,00 0,030 21 Dichlorvos 10000 10000,00 10,000 22 Dihydroxydichloro)diphenyl)methane 30 30,00 0,030 23 Dimethyl phthalate 4300 4300,00 4,300 24 Dioxacarb 6000 6000,00 6,000 25 DMPA 5 5,00 0,005 26 dimethirimol 1200 1200,00 1,200 27 Ethyl hexanediol 42000 42000,00 42,000 28 Ethylene chlorobromide 6880-6900 6886,67 6,887 29 Ethylene dichloride 4300 4300,00 4,300 30 Fluorodifen 2 2,00 0,002 31 Formothion 2600 2600,00 2,600 32 G 30031 40 40,00 0,040 33 Herban 150 150,00 0,150 34 hydroxydiphenyl 700 700,00 0,700 35 Linuron 75-81 75,75 0,076 36 MCPB 41-44 43,00 0,043 37 Mefluidide 180 180,00 0,180 38 Metaldehyde 200-230 207,50 0,208 39 Methane, dichlorodifluoro-; 280 280,00 0,280 40 Methazole 1,5 1,50 0,002 41 Methyl isothiocyanate 7600 7600,00 7,600 42 Metobromuron 330 330,00 0,330 43 Metolachlor 530 530,00 0,530 44 Metribuzin 1200-1220 1213,33 1,213 45 Monuron 200-262 227,22 0,227 46 methabenzthiazuron 59 59,00 0,059 47 methoprene 1.39-1.4 1,40 0,001 48 Neburon 4,8 4,80 0,005 49 NISY 13200 13200,00 13,200 50 Nitralin 0,6 0,60 0,001 51 naptalam 200 200,00 0,200

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52 Oryzalin 2.4-2.6 2,50 0,003 53 Oxadiazon 0.7-0.71 0,70 0,001

54 Oxamyl 280000-282000 280666,67 280,667

55 Oxycarboxin 1000 1000,00 1,000 56 2-Phenylphenol 700 700,00 0,700 57 Pentanochlor 8,5 8,50 0,009 58 Perfluidone 60 60,00 0,060 59 Phosmet 22-25 24,28 0,024 60 Pirimicarb 2700 2700,00 2,700 61 Profluralin 0,1 0,10 0,000 62 Prometryn 33-48 45,50 0,046 63 Pronamide 15 15,00 0,015 64 Propazine 5 to 10 8,23 0,008 65 Propylene oxide 400000 400000,00 400,000 66 Propyzamide 15-15.1 15,05 0,015 67 Pyracarbolid 600 600,00 0,600 68 profenofos 20 20,00 0,020 69 pyridate 1,5 1,50 0,002 70 Quizalofop ethyl 0,3 0,30 0,000 71 Salicylanilide 55 55,00 0,055 72 Secbumeton 600 600,00 0,600 73 Sulfallate 100 100,00 0,100 74 Sulfotep 25 25,00 0,025 75 siduron 18 18,00 0,018 76 2,3,6-TBA 7700 7700,00 7,700 77 Tebuthiuron 2500 2500,00 2,500 78 Terbacil 710 710,00 0,710 79 Tetrachlorvinphos 11 11,00 0,011 80 Thiabendazole 10000 10000,00 10,000 81 Thiobencarb 30 30,00 0,030 82 Triallate 4 4,00 0,004 83 Tridiphane 1,8 1,80 0,002 84 Trietazine 20 20,00 0,020

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Table S7. List of Chlorinated Dibenzo-p- Dioxins used for the Log S evaluation.

STRUCTURE S x (mg/ml)

1 dioxin 871 0,000871

2 1-chloro 417 0,000417

3 2-chloro 298 0,000298

4 2,3-dichloro 14,9 0,0000149

5 2,7-dichloro 3,75 0,00000375

6 2,8-dichloro 16,7 0,0000167

7 1,2,4-trichloro 8,41 0,00000841

8 1,2,3,4-tetrachloro 0,55 0,00000055

9 1,2,3,7-tetrachloro 0,42 0,00000042

10 1,3,6,8-tetrachloro 0,32 0,00000032

11 2,3,7,8-tetrachloro 0,1360525 1,36053E-07

12 1,2,3,4,7-pentachloro 0,118 0,000000118

13 1,2,3,4,7,8-hexachloro 0,00442 4,42E-09

14 1,2,3,4,6,7,8-heptachloro 0,000958 9,58E-10

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Figure S1A. The scatter graph for QP Permeability for MDCK calculated for the anticancer drugs.

0 20 40 60 800

2000

4000

6000

8000

10000

MD

CK

per

mea

bilit

y (n

m/s

)

Drug Compound Number

Figure S1B. The scatter graph for QP Permeability for Caco-2 calculated for the anticancer drugs.

0 20 4 0 60 80

0

2000

4000

6000

8000

10000

Cac

o-2

perm

eabi

lity

(nm

/s)

D r ug Compound Number

18

Figure S2. QP MDCK Permeability vs. QP Caco-2 Permeability for the anticancer drugs.

0 2000 4000 6000 8000 100000

2000

4000

6000

8000

10000

MD

CK

per

mea

bilit

y (n

m/s

)

Caco-2 permeability (nm/s)

R - 0.994SD - 183.1N - 88A - -84.2B - 0.89

N

NN

N

N

N

Figure S3. Vertical ionization potentials vs QikProp calculated values.

Best Fit LineIdeal Line

6 8 10 12 147

8

9

10

11

12

13

14

15

IPQ

P(eV

)

IPexp

(eV)

R - 0.897SD - 0.47N - 417A - 2.63B - 0.77

19

Figure S4. Correlation of the experimental (x-axis) and QikProp’s solubility predictions (y-axis) for the Pesticides group.

-10 -8 -6 -4 -2 0 2-12

-10

-8

-6

-4

-2

0

2

LogS

Qik

Pro

p

LogSExper imental

R - 0 .756SD - 1 .23N - 481A - -0.97B - 0 .79

Figure S5. Correlation of the experimental (x-axis) and QikProp’s solubility predictions (y-axis) for

the Selected Pesticides group.

-8 -6 -4 -2 0 2

-8

-6

-4

-2

0

2

LogS

Qik

Pro

p

L o g SExper imental

R - 0 .805SD - 0 .95N - 8 4A - -0 .74B - 0 .79

20

Figure S6. Correlation of the experimental (x-axis) and QikProp’s solubility predictions (y-axis) for polychlorinated Biphenyls group.

-12 -11 -10 -9 -8 -7 -6 -5 -4

-11

-10

-9

-8

-7

-6

-5

-4

LogS

Qik

Pro

p

LogSExperimetnal

R - 0 .961SD - 0 .38N - 42A - -1 .63B - 0 .79

Figure S7. Correlation of the experimental (x-axis) and QikProp’s solubility predictions (y-axis) for chlorinated dibenzo-p-Dioxins group.

-12 -11 -10 -9 -8 -7 -6 -5

-10

-9

-8

-7

-6

-5

LogS

Qik

Pro

p

LogSExperimental

R - 0.984SD - 0.24N - 14A - -2.01B - 0.67

21

Figure S8 – A graph of QikProp calculated dipole moments against experimental dipole moments with only quality experimental data.

0 1 2 3 4 5

0

2

4

6

8

QP

- D

ipol

e M

omen

ts (

D)

Experimental Dipole Moments (D)

R - 0.846SD - 0.91N - 87A - 0.21B - 1.23

Figure S9 – The reduced collection of experimental Log P values versus the Log P ADME.

1 2 3 4 5 6 7 81

2

3

4

5

6

7

8

Log

P A

DM

E

Experimental LogPEXP

R - 0.978SD - 0.36N - 40A - -0.22B - 1.04

22

Figure S10 – The reduced collection of experimental Log S values versus the Log S ADME.

-12 -10 -8 -6 -4 -2 0

-10

-8

-6

-4

-2

Log

SA

DM

E

Log SEXP

R - 0.925SD - 0.69N - 37A - -1.2B - 0.81