Details of the Drug ADMET Endpoint

General Information of Drug (ID: DM1DP7T)

Drug Name
Levonorgestrel
Synonyms
norgestrel; 797-63-7; D-Norgestrel; (-)-Norgestrel; Microval; Levonova; Postinor; Mirena; Ovrette; Neogest; Jadelle; Plan B; NORPLANT; Norplant 2; Microlution; Follistrel; Trivora; Monovar; Triciclor; Microgyn; Ovranette; Triagynon; Microlut; Nordet; Trigoa; 18-Methylnorethisterone; Levonorgestrelum; Microgynon CD; Microgest ED; Norplant II; Ovral-Lo; Logynon ED; Levlen ED; Trinordiol 28; Trinordiol 21; Microgynon 28; Microgynon 21; d(-)-Norgestrel; Neogynon 21; Monofeme 28; Nordette 28; Minivlar 30; Stediril 30; Nordette 21; Trifeme; Capronor; DNorgestrel; Levlen; Levonelle; Methylnorethindrone; Microluton; NorLevo; Norgeston; Norgestrel; Norgestrelum; Preven; Tetragynon; LD norgestrel [French]; Ld norgestrel; Levonorgestrel implants; Norgestrel [Progestins]; Norplant System in Plastic Container; Triquilar ED; Microgynon 30 ED; SH 70850; SH 850; Trifeme 28; Triphasil 21; Triphasil 28; Wy 3707; Alpha-Norgestrel; Component of Lo/ovral; Dl-Norgestrel; FH 122-A; LO/Ovral; Levonorgestrelum [INN-Latin]; Levora-21; Levora-28; Mirena (TN); Norgestrelum [INN-Latin]; Norplant (TN); Norplant-2; Ovoplex 30-150; Ovrette (TN); Postinor-2; Rigevidon 21+7; SOH-075; Tri-Levlen 21; Wy-3707; Wy-5104; E-Gen-C; Levonorgestrel [USAN:INN:BAN]; D(-)-Norgestrel; Levonorgestrel (JAN/USP/INN); Norgestrel (JP15/USP/INN); Norgestrel [USAN:BAN:INN:JAN]; Norgestrel [USAN:INN:BAN:JAN]; D-(-)-Norgestrel; Levonelle, D-Norgestrel, Levonova, Levonorgestrel; Norgestrel-(-)-D; Dl-13-beta-Ethyl-17-alpha-ethynyl-19-nortestosterone; 13-BETA-ETHYL-17-ALPHA-ETHYNYL-17-BETA-HYDROXYGON-4-EN-3-ONE; 13-Ehyl-17alpha-ethynyl-17-hydroxygon-4-en-3-one; 13-Ethyl-17-alpha-ethynyl-17-beta-hydroxy-4-gonen-3-one; 13-Ethyl-17-alpha-ethynylgon-4-en-17-beta-ol-3-one; 13-Ethyl-17alpha-ethynylgon-4-en-17beta-ol-3-one; 13-beta-Ethyl-17alpha-ethynyl-17beta-hydroxygon-4-en-3-one; 13beta-Ethyl-17alpha-ethynyl-17beta-hydroxygon-4-en-3-one; 17-Ethynyl-18-methyl-19-nortestosterone; 17-alpha-Ethynyl-13-ethyl-19-nortestosterone; 17alpha-Ethynyl-13-ethyl-19-nortestosterone; 17alpha-Ethynyl-13beta-ethyl-3-oxo-4-estren-17beta-ol; 17alpha-Ethynyl-17-hydroxy-18-methylestr-4-en-3-one; 17alpha-Ethynyl-18-homo-19-nor-testosterone; 17alpha-Ethynyl-18-homo-19-nortestosterone; 17alpha-ethynyl-17beta-hydroxy-18a-homoestr-4-en-3-one; 18,19-Dinor-4-pregnen-20-yn-3-one; 18-Methyl-17-alpha-ethynyl-19-nortestosterone; 72-HOURS
Therapeutic Class
Contraceptive Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
Basic Physicochemical Property
EndPoint Value Percentile Histogram
Molecular Weight (MW) 312.45 42.83%
Number of Atoms (nAtom) 23 49%
Number of Heteroatoms (nHet) 2 9.8%
Number of Rings (nRing) 4 85.01%
Number of Rotatable Bonds (nRot) 1 16.93%
Number of Hydrogen Bond Acceptors (HBA) 2 21.65%
Number of Hydrogen Bond Donors (HBD) 1 47.86%
Topological Polar Surface Area (TPSA) 37.3 17.29%
n-Octanol/Water Partition Coefficient (SlogP) 3.88 71.33%

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 -5.26 8.44% ⓘ
Distribution Protein Binding PPB 0.97 71.98% ⓘ
Distribution Tissue Distribution VDss 0.18 55.68% ⓘ
Distribution Tissue Distribution PPBR NA NA ⓘ
Excretion Clearance & Half-life T1/2 9.4 64.47% ⓘ
Excretion Clearance & Half-life MRT 14 79.8% ⓘ
Excretion Clearance & Half-life logCL(ml/min/k) 0.26 22.28% ⓘ
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% 1 ● 58.79% ⓘ
Absorption Oral Bioavailability F30% 1 ● 71.09% ⓘ
Absorption Oral Bioavailability F20% 1 ● 78.64% ⓘ
Absorption Oral Bioavailability Bioavailability 1 ● 77.47% ⓘ
Absorption Permeability HIA NA ● NA ⓘ
Absorption Permeability MDCK NA ● NA ⓘ
Absorption Permeability PAMPA NA ● NA ⓘ
Distribution Tissue Distribution BBB NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP3A4 substrate 1 ● 55.7% ⓘ
Metabolism CYP450 Enzymes CYP2C9 substrate 0 ● 67.07% ⓘ
Metabolism CYP450 Enzymes CYP2D6 substrate 0 ● 66.54% ⓘ
Metabolism CYP450 Enzymes CYP1A2 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP3A4 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 CYP1A2 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2B6 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C19 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 0 ● 6.46% ⓘ
Excretion Clearance & Half-life CLr 0 ● 43.38% ⓘ
Excretion Transporters OCT1 inhibitor 0 ● 72.23% ⓘ
Excretion Transporters P-gp inhibitor 0 ● 67.51% ⓘ
Excretion Transporters OATP1B1 inhibitor NA ● NA ⓘ
Excretion Transporters OATP1B3 inhibitor NA ● NA ⓘ
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 substrate NA ● NA ⓘ
Toxicity Acute & Repeated Dose Repeated dose toxicity NA ● NA ⓘ
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 0 ● 83.73% ⓘ
Toxicity Cellular Toxicity Hemolytic toxicity NA ● NA ⓘ
Toxicity Cellular Toxicity Lysosomal toxicity (Phospholipidosis) NA ● NA ⓘ
Toxicity Cytotoxicity HEK293 0 ● 86.03% ⓘ
Toxicity Cytotoxicity NIH3T3 0 ● 87.72% ⓘ
Toxicity Cytotoxicity CRL-7250 0 ● 89.65% ⓘ
Toxicity Cytotoxicity RPMI_8226 Immunitoxicity 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 Aromatase 0 ● 85.82% ⓘ
Toxicity Endocrine Disruption AhR 0 ● 90.08% ⓘ
Toxicity Endocrine Disruption ATAD5 0 ● 94.42% ⓘ
Toxicity Endocrine Disruption HSE 0 ● 94.78% ⓘ
Toxicity Endocrine Disruption p53 0 ● 91.23% ⓘ
Toxicity Endocrine Disruption PPAR-γ 0 ● 90.88% ⓘ
Toxicity Endocrine Disruption ER-LBD NA ● NA ⓘ
Toxicity Endocrine Disruption ARE 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 0 ● 44.52% ⓘ
Toxicity Organ Toxicity Ototoxicity 1 ● 62.27% ⓘ
Toxicity Organ Toxicity Respiratory toxicity NA ● NA ⓘ
Toxicity Organ Toxicity Nephrotoxicity NA ● NA ⓘ
Toxicity Photoinduced Toxicity Photoinduced toxicity 0 ● 55.25% ⓘ
Toxicity Photoinduced Toxicity Photoallergy 0 ● 58.35% ⓘ
Toxicity Photoinduced Toxicity Phototoxicity NA ● NA ⓘ
Toxicity Reproductive Toxicity Reproductive toxicity NA ● NA ⓘ
Toxicity Skin & Eye Toxicity HaCaT dermatotoxicity 0 ● 88.25% ⓘ
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 ⓘ
Frequency Distribution Histogram
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