Details of the Drug ADMET Endpoint

General Information of Drug (ID: DMB2C0E)

Drug Name
Elagolix
Synonyms
Elagolix; 834153-87-6; UNII-5B2546MB5Z; NBI-56418; 5B2546MB5Z; NBI56418; NBI 56418; Elagolix [USAN:INN]; Orilissa; ELA gOLIX; Elagolix (USAN/INN); SCHEMBL1642523; GTPL8362; CHEMBL1208155; DTXSID40232348; ABT-620; 4-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid; EX-A1765; BCP08827; ZINC49888891; CS-5329; SB16700; DB11979; compound 10b [PMID 19006286]; HY-14789; AN-27202; D09335; Z-3253; 153E876; Butanoic acid, 4-(((1R)-2-(5-(2-flu
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
Basic Physicochemical Property
EndPoint Value Percentile Histogram
Molecular Weight (MW) 631.6 94.65%
Number of Atoms (nAtom) 45 95.18%
Number of Heteroatoms (nHet) 13 93.89%
Number of Rings (nRing) 4 85.01%
Number of Rotatable Bonds (nRot) 12 94.89%
Number of Hydrogen Bond Acceptors (HBA) 7 85.3%
Number of Hydrogen Bond Donors (HBD) 2 73.71%
Topological Polar Surface Area (TPSA) 102.56 74.86%
n-Octanol/Water Partition Coefficient (SlogP) 5.54 92.35%

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 -5.55 23.97% ⓘ
Absorption Lipophilicity & Solubility Hydration Free Energy NA NA ⓘ
Absorption Lipophilicity & Solubility Lipophilicity NA NA ⓘ
Absorption Lipophilicity & Solubility Solubility NA NA ⓘ
Distribution Protein Binding PPB 0.8 39.52% ⓘ
Distribution Tissue Distribution VDss NA NA ⓘ
Distribution Tissue Distribution PPBR NA NA ⓘ
Excretion Clearance & Half-life T1/2 5.4 50.5% ⓘ
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 NA ● NA ⓘ
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 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 CYP3A4 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2B6 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C9 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 1 ● 93.54% ⓘ
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 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 Lysosomal toxicity (Phospholipidosis) 0 ● 76.92% ⓘ
Toxicity Cellular Toxicity Hemolytic toxicity NA ● NA ⓘ
Toxicity Cellular Toxicity MMP 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 DILI NA ● NA ⓘ
Toxicity Organ Toxicity Respiratory toxicity NA ● NA ⓘ
Toxicity Organ Toxicity Nephrotoxicity NA ● NA ⓘ
Toxicity Organ Toxicity Ototoxicity NA ● NA ⓘ
Toxicity Photoinduced Toxicity Photoinduced toxicity NA ● NA ⓘ
Toxicity Photoinduced Toxicity Phototoxicity NA ● NA ⓘ
Toxicity Photoinduced Toxicity Photoallergy 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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