Details of the Drug ADMET Endpoint

General Information of Drug (ID: DM49DUI)

Drug Name
Tretinoin
Synonyms
Retinoic acid; tretinoin; 302-79-4; Vitamin A acid; all-trans-Retinoic acid; trans-Retinoic acid; ATRA; Airol; Retin-A; Vesanoid; Renova; Dermairol; Aknoten; Eudyna; Aberel; all-trans-Vitamin A acid; Aknefug; All-trans Retinoic Acid; Cordes vas; Epi-aberel; Atralin; Vitamin A1 acid, all-trans-; Tretin M; Retin-A Micro; all-trans-Vitamin A1 acid; Vitamin A acid, all-trans-; all-trans-Tretinoin; Effederm; Retionic acid; TRETINON; Retinoic acid, all-trans-; Alltrans-retinoic acid; beta-Ra; all-(E)-Retinoic acid; beta-Retinoic acid; Avitoin; Aberela; Acnavit; Atragen; Betarretin; Lsotretinoin; Nexret; Panretyn; REA; Retacnyl; Retinoate; Retinova; Solage; Tretinoina; Tretinoine; Tretinoino; Tretinoinum; Vesnaroid; Vitinoin; Aberela [Norway]; Accutane Roche; Acnavit [Denmark]; All Trans Retinoic Acid; Avita Gel; Avitoin [Norway]; Beta all trans Retinoic Acid; Cordes VAS [Germany]; Effederm [France]; Panretin Gel; Retin A; Trans Retinoic Acid; Tretinoin Potassium Salt; Tretinoin Sodium Salt; Tretinoin Zinc Salt; Tretinoin liposome; AGN100335; AGN 192013; ALRT 1057; BAL4079; LGD 100057; R 2625; [3H]Retinoic acid; A-Vitaminsyre; A-Vitaminsyre [Denmark]; AT-RA; Aberela (TN); Acid, Retinoic; Acid, Vitamin A; All trans-Retinoic acid; Atra-IV; Avita (TN); B-Retinoic acid; BML2-E05; Beta-Ra; Beta-Retinoic acid; Potassium Salt, Tretinoin; RETINOIC ACID, ALL TRANS; Renova (TN); Retin A (TN); Retisol-A; Ro 1-5488; Salt, Tretinoin Potassium; Salt, Tretinoin Sodium; Salt, Tretinoin Zinc; Sodium Salt, Tretinoin; Stieva-A; Stieva-a Forte; Trans-Retinoicacid; Tretinoin (TN); Tretinoina [INN-Spanish]; Tretinoine [INN-French]; Tretinoino [INN-Spanish]; Tretinoinum [INN-Latin]; Tri-Luma; Vesanoid (TN); Zinc Salt, Tretinoin; A-Acido (Argentina); Acid A Vit (Belgium, Netherlands); Acid, trans-Retinoic; Acide retinoique (French) (DSL); All-trans-Retinoic acid; All-trans-Tretinoin; All-trans-Vitamin A acid; All-trans-Vitamin A1 acid; PDT-002-002; Retin-A (TN); Stieva-A (TN); Tretinoin 01% cream or placebo; Tretinoin [USAN:INN:BAN]; Tretinoin/All-Trans Retinoic Acid; Tretinoine (French) (EINECS); Acid, all-trans-Retinoic; All-(E)-Retinoic acid; All-trans-b-Retinoic acid; All-trans-beta-Retinoic acid; Beta-all-trans-Retinoic acid; Tretinoin (JAN/USP/INN); Acid, beta-all-trans-Retinoic; Retinoic acid, all-trans-(8CI); Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Tretinoin; 15-Apo-beta-caroten-15-oic acid; 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid; 9(Z)-Retinoic acid; 9-cis-RA; 9-trans-retinoic acid
Therapeutic Class
Keratolytic Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
Basic Physicochemical Property
EndPoint Value Percentile Histogram
Molecular Weight (MW) 300.44 38.99%
Number of Atoms (nAtom) 22 44.77%
Number of Heteroatoms (nHet) 2 9.8%
Number of Rings (nRing) 1 21.11%
Number of Rotatable Bonds (nRot) 5 64.02%
Number of Hydrogen Bond Acceptors (HBA) 1 6.91%
Number of Hydrogen Bond Donors (HBD) 1 47.86%
Topological Polar Surface Area (TPSA) 37.3 17.29%
n-Octanol/Water Partition Coefficient (SlogP) 5.6 92.76%

ADMET Endpoint Atlas of This Drug

ADMET Endpoint Overview
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ADMET Regression Property
ADMET Type Classification Endpoint Value Percentile Histogram Info
Absorption Oral Bioavailability Caco-2 NA NA ⓘ
Absorption Lipophilicity & Solubility Hydration Free Energy NA NA ⓘ
Absorption Lipophilicity & Solubility Lipophilicity NA NA ⓘ
Absorption Lipophilicity & Solubility Solubility NA NA ⓘ
Distribution Protein Binding PPB NA NA ⓘ
Distribution Tissue Distribution VDss NA NA ⓘ
Distribution Tissue Distribution PPBR NA NA ⓘ
Excretion Clearance & Half-life T1/2 NA NA ⓘ
Excretion Clearance & Half-life MRT NA NA ⓘ
Excretion Clearance & Half-life logCL(ml/min/k) NA NA ⓘ
Excretion Clearance & Half-life Clearance NA NA ⓘ
Toxicity Acute & Repeated Dose Acute oral toxicity NA NA ⓘ
Toxicity Acute & Repeated Dose FDAMDD NA NA ⓘ
Toxicity Carcinogenicity Mouse carcinogenicity NA NA ⓘ
Toxicity Carcinogenicity Rat carcinogenicity NA NA ⓘ
Toxicity Ecotoxicity T. pyriformis toxicity NA NA ⓘ
Toxicity Ecotoxicity BCF NA NA ⓘ
Toxicity Organ Toxicity Neurotoxicity NA NA ⓘ
ADMET Classification Property
ADMET Type Classification Endpoint Value Sign Proportion Info
Absorption Oral Bioavailability F50% NA ● NA ⓘ
Absorption Oral Bioavailability F30% NA ● NA ⓘ
Absorption Oral Bioavailability F20% NA ● NA ⓘ
Absorption Oral Bioavailability Bioavailability NA ● NA ⓘ
Absorption Permeability HIA NA ● NA ⓘ
Absorption Permeability MDCK NA ● NA ⓘ
Absorption Permeability PAMPA NA ● NA ⓘ
Distribution Tissue Distribution BBB 1 ● 69.73% ⓘ
Metabolism CYP450 Enzymes CYP3A4 inhibitor 0 ● 82.45% ⓘ
Metabolism CYP450 Enzymes CYP1A2 substrate 1 ● 64% ⓘ
Metabolism CYP450 Enzymes CYP3A4 substrate 1 ● 55.7% ⓘ
Metabolism CYP450 Enzymes CYP2C9 substrate 1 ● 32.93% ⓘ
Metabolism CYP450 Enzymes CYP1A2 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2B6 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C9 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C19 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2D6 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2B6 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C19 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2D6 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C9i inhibitor NA ● NA ⓘ
Metabolism Hepatic Stability HLM NA ● NA ⓘ
Metabolism Hepatic Stability RLM NA ● NA ⓘ
Metabolism Hepatic Stability UGT substrate NA ● NA ⓘ
Excretion Clearance & Half-life CLp NA ● NA ⓘ
Excretion Clearance & Half-life CLr NA ● NA ⓘ
Excretion Transporters OATP1B1 inhibitor NA ● NA ⓘ
Excretion Transporters OATP1B3 inhibitor NA ● NA ⓘ
Excretion Transporters OATP2B1 inhibitor NA ● NA ⓘ
Excretion Transporters OCT1 inhibitor NA ● NA ⓘ
Excretion Transporters OCT2 inhibitor NA ● NA ⓘ
Excretion Transporters BCRP inhibitor NA ● NA ⓘ
Excretion Transporters BSEP inhibitor NA ● NA ⓘ
Excretion Transporters MATE1 inhibitor NA ● NA ⓘ
Excretion Transporters P-gp inhibitor NA ● NA ⓘ
Excretion Transporters P-gp substrate NA ● NA ⓘ
Toxicity Acute & Repeated Dose Repeated dose toxicity 1 ● 53.42% ⓘ
Toxicity Carcinogenicity Rodents carcinogenicity NA ● NA ⓘ
Toxicity Cardiotoxicity hERG(1μM) NA ● NA ⓘ
Toxicity Cardiotoxicity hERG(10μM) NA ● NA ⓘ
Toxicity Cardiotoxicity hERG(30μM) NA ● NA ⓘ
Toxicity Cardiotoxicity hERG(<1μM >10μM) NA ● NA ⓘ
Toxicity Cardiotoxicity hERG(<10μM >30μM) NA ● NA ⓘ
Toxicity Cellular Toxicity Mitochondrial toxicity 0 ● 76.99% ⓘ
Toxicity Cellular Toxicity Hemolytic toxicity NA ● NA ⓘ
Toxicity Cellular Toxicity MMP NA ● NA ⓘ
Toxicity Cellular Toxicity Lysosomal toxicity (Phospholipidosis) NA ● NA ⓘ
Toxicity Cytotoxicity RPMI_8226 Immunitoxicity NA ● NA ⓘ
Toxicity Cytotoxicity HEK293 NA ● NA ⓘ
Toxicity Cytotoxicity NIH3T3 NA ● NA ⓘ
Toxicity Cytotoxicity CRL-7250 NA ● NA ⓘ
Toxicity Ecotoxicity Honey bee toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Avian toxicity (Colinus virginanus) NA ● NA ⓘ
Toxicity Ecotoxicity Avian toxicity (Anas platyrhynchos) NA ● NA ⓘ
Toxicity Ecotoxicity P. subcapitata toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Crustaceans toxicity NA ● NA ⓘ
Toxicity Ecotoxicity D. magna toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Fish toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Fathead minnow toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Bluegill sunfish toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Rainbow trout toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Sheepshead minnow toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Biodegradability NA ● NA ⓘ
Toxicity Endocrine Disruption AR NA ● NA ⓘ
Toxicity Endocrine Disruption ER NA ● NA ⓘ
Toxicity Endocrine Disruption AR-LBD NA ● NA ⓘ
Toxicity Endocrine Disruption ER-LBD NA ● NA ⓘ
Toxicity Endocrine Disruption Aromatase NA ● NA ⓘ
Toxicity Endocrine Disruption AhR NA ● NA ⓘ
Toxicity Endocrine Disruption ARE NA ● NA ⓘ
Toxicity Endocrine Disruption ATAD5 NA ● NA ⓘ
Toxicity Endocrine Disruption HSE NA ● NA ⓘ
Toxicity Endocrine Disruption p53 NA ● NA ⓘ
Toxicity Endocrine Disruption PPAR-γ NA ● NA ⓘ
Toxicity Endocrine Disruption TR NA ● NA ⓘ
Toxicity Endocrine Disruption GR NA ● NA ⓘ
Toxicity Genotoxicity Ames mutagenesis NA ● NA ⓘ
Toxicity Genotoxicity Micronucleus NA ● NA ⓘ
Toxicity Organ Toxicity Nephrotoxicity 1 ● 27.09% ⓘ
Toxicity Organ Toxicity DILI NA ● NA ⓘ
Toxicity Organ Toxicity Respiratory toxicity NA ● NA ⓘ
Toxicity Organ Toxicity Ototoxicity NA ● NA ⓘ
Toxicity Photoinduced Toxicity Photoinduced toxicity 1 ● 44.75% ⓘ
Toxicity Photoinduced Toxicity Photoallergy 1 ● 41.65% ⓘ
Toxicity Photoinduced Toxicity Phototoxicity NA ● NA ⓘ
Toxicity Reproductive Toxicity Reproductive toxicity NA ● NA ⓘ
Toxicity Skin & Eye Toxicity Eye corrosion NA ● NA ⓘ
Toxicity Skin & Eye Toxicity Eye irritation NA ● NA ⓘ
Toxicity Skin & Eye Toxicity Skin corrosion NA ● NA ⓘ
Toxicity Skin & Eye Toxicity Skin irritation NA ● NA ⓘ
Toxicity Skin & Eye Toxicity Skin sensitisation NA ● NA ⓘ
Toxicity Skin & Eye Toxicity Acute dermal toxicity NA ● NA ⓘ
Toxicity Skin & Eye Toxicity HaCaT dermatotoxicity NA ● NA ⓘ
Frequency Distribution Histogram
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