Details of the Drug ADMET Endpoint

General Information of Drug (ID: DMODJ40)

Drug Name
Ethinyl Estradiol
Synonyms
Aethinyloestradiolum; Aethinyoestradiol; Amenoron; Amenorone; Anovlar; Certostat; Cyclosa; Dicromil; Diprol; Dyloform; Ertonyl; Esteed; Estigyn; Estinyl; Estopherol; Estoral; Estorals; Ethidol; Ethinoral; Ethinylestradiolum; Ethinylestriol; Ethinyloestradiol; Ethynylestradiol; Ethynyloestradiol; Eticyclin; Eticyclol; Eticylol; Etinestrol; Etinestryl; Etinilestradiol; Etinilestradiolo; Etinoestryl; Etistradiol; Etivex; Feminone; Follicoral; Ginestrene; Inestra; Kolpolyn; Linoral; Lynoral; Menolyn; Microfollin; Novestrol; Oradiol; Orestralyn; Orestrayln; Palonyl; Perovex; Primogyn; Prosexol; Spanestrin; Ylestrol; Aethinyoestradiol [German]; Component of Demulen; Component of Oracon; Component of Ortrel; Diogyn E; Effik Brand of Ethinyl Estradiol; Estoral [Orion]; Ethinyl Estradiol Hemihydrate; Ethinyl Estradiol [USP]; Ethinyl Oestradiol Effik; Ethinylestradiol Jenapharm; Ethinyloestradiol [Steroidal oestrogens]; Ethynyl estradiol; Etinilestradiolo [DCIT]; Jenapharm Brand of Ethinyl Estradiol; Microfollin Forte; Organon Brand of Ethinyl Estradiol; PUBERTAL ETHINYL ESTRADIOL STUDY; Primogyn C; Primogyn M; Progynon C; Progynon M; Schering Brand of Ethinyl Estradiol; EE2; Ethinyl E2; Ethy 11; Diognat-E; Diogyn-E; EE(sub 2); Estinyl (TN); Eston-E; Estoral (Orion); Estoral (VAN); Estradiol, Ethinyl; Estradiol, Ethynyl; Ethinyl estradiol (USP); Ethinyl-Oestradiol Effik; Ethinyl-oestranol; Ethinylestradiolum [INN-Latin]; Ethynylestradiol, Ethinyl Estradiol; Etinilestradiol [INN-Spanish]; Hemihydrate, Ethinyl Estradiol; Jenapharm, Ethinylestradiol; Neo-Estrone; Nogest-S; OVULEN-21; OVULEN-28; Ortho-Cyclen; Chee-O-Gen; Chee-O-Genf; Ethinylestradiol (JP15/INN); Ethinylestradiol [INN:BAN:JAN]; Ethinyl Estradiol, (8 alpha)-Isomer; 17 alpha-Ethinylestradiol; 17 alpha-Ethynylestradiol; 17 alpha-Ethynyloestradiol; 17 alpha-ethinyestradiol; 17-Ethinyl-3,17-estradiol; 17-Ethinyl-3,17-oestradiol; 17-Ethinylestradiol; 17-Ethynylestradiol; 17-Ethynyloestradiol; 17-alpha-Ethinyl-17-beta-estradiol; 17-alpha-Ethynyl-17-beta-oestradiol; 17-alpha-Ethynylestradiol; 17-alpha-Ethynylestradiol-17-beta; 17-alpha-Ethynylestradiol-l7-beta; 17-alpha-Ethynyloestradiol-17-beta; 17-alpha-ethynyl estradiol; 17.alpha.-Ethinyl-17.beta.-estradiol; 17.alpha.-Ethinylestradiol; 17.alpha.-Ethynyl-17.beta.-oestradiol; 17.alpha.-Ethynylestradiol; 17.alpha.-Ethynyloestradiol; 17a-Ethynylestradiol; 17alpha-Ethinyl estradiol; 17alpha-Ethinylestradiol; 17alpha-Ethinylestradiol-17beta; 17alpha-Ethynylestradiol; 17alpha-Ethynyloestradiol; 17alpha-Ethynyloestradiol-17beta
Therapeutic Class
Estrogens
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
Basic Physicochemical Property
EndPoint Value Percentile Histogram
Molecular Weight (MW) 296.41 37.91%
Number of Atoms (nAtom) 22 44.77%
Number of Heteroatoms (nHet) 2 9.8%
Number of Rings (nRing) 4 85.01%
Number of Rotatable Bonds (nRot) 0 7.28%
Number of Hydrogen Bond Acceptors (HBA) 2 21.65%
Number of Hydrogen Bond Donors (HBD) 2 73.71%
Topological Polar Surface Area (TPSA) 40.46 20.26%
n-Octanol/Water Partition Coefficient (SlogP) 3.61 66.31%

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 -4.42 18.45% ⓘ
Distribution Protein Binding PPB 0.97 71.98% ⓘ
Distribution Tissue Distribution VDss 0.59 75.84% ⓘ
Distribution Tissue Distribution PPBR NA NA ⓘ
Excretion Clearance & Half-life T1/2 9.7 65.16% ⓘ
Excretion Clearance & Half-life MRT 11 74.17% ⓘ
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 5.77 99.15% ⓘ
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% 0 ● 41.21% ⓘ
Absorption Oral Bioavailability F30% 1 ● 71.09% ⓘ
Absorption Oral Bioavailability F20% 1 ● 78.64% ⓘ
Absorption Oral Bioavailability Bioavailability NA ● NA ⓘ
Absorption Permeability PAMPA 0 ● 37.77% ⓘ
Absorption Permeability HIA NA ● NA ⓘ
Absorption Permeability MDCK NA ● NA ⓘ
Distribution Tissue Distribution BBB 0 ● 30.27% ⓘ
Metabolism CYP450 Enzymes CYP2B6 inhibitor 1 ● 36.61% ⓘ
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 CYP2C19 substrate 1 ● 61.97% ⓘ
Metabolism CYP450 Enzymes CYP2D6 substrate 1 ● 33.46% ⓘ
Metabolism CYP450 Enzymes CYP1A2 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP3A4 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 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 1 ● 93.54% ⓘ
Excretion Clearance & Half-life CLr 1 ● 56.62% ⓘ
Excretion Transporters OATP1B1 inhibitor 0 ● 9.29% ⓘ
Excretion Transporters OATP1B3 inhibitor 1 ● 93.59% ⓘ
Excretion Transporters OCT1 inhibitor 0 ● 72.23% ⓘ
Excretion Transporters OATP2B1 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 MMP 1 ● 16.27% ⓘ
Toxicity Cellular Toxicity Hemolytic toxicity 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 1 ● 11.23% ⓘ
Toxicity Endocrine Disruption ER 1 ● 8.42% ⓘ
Toxicity Endocrine Disruption AR-LBD 1 ● 12.24% ⓘ
Toxicity Endocrine Disruption ER-LBD 1 ● 12.59% ⓘ
Toxicity Endocrine Disruption Aromatase 0 ● 85.82% ⓘ
Toxicity Endocrine Disruption AhR 0 ● 90.08% ⓘ
Toxicity Endocrine Disruption ARE 0 ● 80.89% ⓘ
Toxicity Endocrine Disruption ATAD5 0 ● 94.42% ⓘ
Toxicity Endocrine Disruption p53 1 ● 8.77% ⓘ
Toxicity Endocrine Disruption PPAR-γ 0 ● 90.88% ⓘ
Toxicity Endocrine Disruption HSE NA ● NA ⓘ
Toxicity Endocrine Disruption TR NA ● NA ⓘ
Toxicity Endocrine Disruption GR NA ● NA ⓘ
Toxicity Genotoxicity Ames mutagenesis 0 ● 70.27% ⓘ
Toxicity Genotoxicity Micronucleus NA ● NA ⓘ
Toxicity Organ Toxicity DILI 1 ● 55.48% ⓘ
Toxicity Organ Toxicity Respiratory toxicity NA ● NA ⓘ
Toxicity Organ Toxicity Nephrotoxicity 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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