Details of the Drug ADMET Endpoint

General Information of Drug (ID: DMKI68F)

Drug Name
Icosapent ethyl
Synonyms
ICOSAPENT ETHYL; ethyl icosapentate; 86227-47-6; Eicosapentaenoic acid ethyl ester; ethyl eicosapentaenoate; Epadel; Vascepa; Timnodonic acid ethyl ester; EPA ethyl ester; ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate; AMR101; Ethyl icosapentate [JAN]; cis-Eicosapentaenoic acid ethyl ester; Ethyl eicosapentaenoic acid; Ethyl icosapent; AMR 101; Eicosapentaenoic acid, ethyl ester; Icosapent ethyl ester; E-EPA; Icosapent ethyl [USAN]; AMR-101; (all-Z)-5,8,11,14,17-Eicosapentaenoic acid ethyl ester; all cis-5,8,11,14,17-Eicosapentaenoic Acid Ethyl Ester; UNII-6GC8A4PAYH; 6GC8A4PAYH; Ethyl (all cis)-5,8,11,14,17-icosapentaenoate; NSC-759597; ethyl all-cis-5,8,11,14,17-icosapentaenoate; 73310-10-8; Ethyl all cis-5,8,11,14,17-Eicosapentaenoate; Ethyl (5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenoate; Ethyl all-cis-5,8,11,14,17-icosapentaenoic acid; CHEBI:80366; CHEBI:84883; all-cis-ethyl 5,8,11,14,17-icosapentaenoate; ethyl (5Z,8Z,11Z,14Z,17Z)-icosapentaenoate; ethyl (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoate; cis-5,8,11,14,17-Eicosapentaenoic acid ethyl ester; NSC 759597; Icosapent ethyl (USAN); Ethyl all cis-5,8,11,14,17-Icosapentaenoate; ethyl icosapentaenoate; (5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoic acid ethyl ester; ethyl-eicosapentaenoic acid; ethyl-EPA; EICOSAPENTAENOIC ACID ETHYL ESTER (MART.); EICOSAPENTAENOIC ACID ETHYL ESTER (USP-RS); EICOSAPENTAENOIC ACID ETHYL ESTER [MART.]; EICOSAPENTAENOIC ACID ETHYL ESTER [USP-RS]; EPA-E; Vazkepa; Epadel S; Ethyl EPA; Vascepa (TN); Epadel S (TN); Ethyl icosapentate, JAN; Eicosapentaenoicacidethylester; Ethyl icosapentate (JP17); SCHEMBL123305; GTPL7441; MND 21; ICOSAPENT ETHYL [VANDF]; CHEMBL2095209; DTXSID601018686; HMS2094K19; Pharmakon1600-01300030; Eicosapentaenoic acid (ethyl ester); HY-B0747; LMFA07010877; MFCD00673476; NSC759597; s6466; ICOSAPENT ETHYL [ORANGE BOOK]; 5,8,11,14,17-eicosapentaenoic acid, ethyl ester, (5Z,8Z,11Z,14Z,17Z)-; AKOS025295847; CCG-213714; CS-5304; DB08887; AC-33765; BS-48985; SBI-0206684.P002; E0442; E0853; EICOSAPENTAENOIC ACID ETHYL ESTER [MI]; D01892; AB01563352_01; EICOSAPENTAENOICACIDETHYLESTER(EPAEE)(SG); EICOSAPENTAENOIC ACID ETHYL ESTER [WHO-DD]; EN300-25951782; SR-05000002595; Q5404453; SR-05000002595-1; cis-5,8,11,14,17-Eicosapentaenoic acidethyl ester; (5Z,8Z,11Z,14Z,17Z)-Eicosapetaenoic acid ethyl ester; 5Z,8Z,11Z,14Z,17Z-Eicosapentaenoic acid, ethyl ester; 5-8-11-14-17-all cis-eicosapentaenoic acid ethyl ester; Ethyl ester(all-Z)-5,8,11,14,17-Eicosapentaenoic acid; 5,8,11,14,17-Eicosapentaenoic acid, ethyl ester, (all-Z)-; 86227-47-6 for all ''Z'' compound, 73310-10-8 for ''undefined'' compound
Drug Type
Small molecule
Structure
3D MOL 2D MOL
Basic Physicochemical Property
EndPoint Value Percentile Histogram
Molecular Weight (MW) 330.51 47.93%
Number of Atoms (nAtom) 24 52.85%
Number of Heteroatoms (nHet) 2 9.8%
Number of Rings (nRing) 0 8.07%
Number of Rotatable Bonds (nRot) 14 96.58%
Number of Hydrogen Bond Acceptors (HBA) 2 21.65%
Number of Hydrogen Bond Donors (HBD) 0 17.5%
Topological Polar Surface Area (TPSA) 26.3 9.46%
n-Octanol/Water Partition Coefficient (SlogP) 6.47 96.7%

ADMET Endpoint Atlas of This Drug

ADMET Endpoint Overview
Download Endpoint Information
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 NA ● NA ⓘ
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 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 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 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 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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