Details of the Drug ADMET Endpoint

General Information of Drug (ID: DMZC90M)

Drug Name
PD98059
Synonyms
167869-21-8; PD 98059; 2-(2-amino-3-methoxyphenyl)-4H-chromen-4-one; PD-98059; PD 98,059; 2-(2-amino-3-methoxyphenyl)chromen-4-one; 2-(2-Amino-3-methoxyphenyl)-4H-1-benzopyran-4-one; 2'-AMINO-3'-METHOXYFLAVONE; PD-098059; 4H-1-Benzopyran-4-one, 2-(2-Amino-3-methoxyphenyl)-; UNII-SJE1IO5E3I; SJE1IO5E3I; CHEMBL35482; C16H13NO3; CHEBI:77954; MFCD00671789; 2-(2-Amino-3-methoxy-phenyl)-chromen-4-one; SR-01000076097; PD 098059; 2-(2-Amino-3-methoxyphenyl)-chromen-4-one; NSC 679829; Tocris-1213; PD098059; Lopac-P-215; BiomolKI_000001; 2-(2-amino-3-methoxy-phenyl)chromen-4-one; BiomolKI2_000011; PD 98,059, solid; Lopac0_001028; BMK1-B1; BSPBio_000996; KBioGR_000336; KBioSS_000336; 2-(2'-amino-3'-methoxyphenyl)oxanaphthalen-4-one; cc-461; MLS006010134; SCHEMBL157826; 4H-1-Benzopyran-4-one,2-(2-amino-3-methoxyphenyl)-; GTPL5241; QCR-14; 2''-amino-3''-methoxyflavone; BCBcMAP01_000049; KBio2_000336; KBio2_002904; KBio2_005472; KBio3_000671; KBio3_000672; AOB2598; DTXSID40168416; BCPP000123; Bio1_000475; Bio1_000964; Bio1_001453; Bio2_000338; Bio2_000818; HMS1362B17; HMS1792B17; HMS1990B17; HMS3229M08; HMS3263M17; HMS3267D03; HMS3403B17; HMS3412O09; HMS3649N14; HMS3654I16; HMS3676O09; BCP02423; EX-A2127; ZINC1420826; Tox21_501028; ABP000927; BDBM50108771; NSC679828; s1177; AKOS015995212; BCP9001060; CCG-100605; CS-0169; LP01028; NSC 679828; NSC-679828; SB16629; SDCCGSBI-0051000.P003; IDI1_002093; SMP2_000052; NCGC00015790-01; NCGC00015790-02; NCGC00015790-03; NCGC00015790-04; NCGC00015790-05; NCGC00015790-06; NCGC00015790-07; NCGC00015790-08; NCGC00025045-01; NCGC00025045-02; NCGC00025045-03; NCGC00025045-04; NCGC00025045-05; NCGC00179347-01; NCGC00261713-01; AC-28412; AK-60664; AS-19374; HY-12028; NCI60_028554; SMR001456459; AB0033706; EU-0101028; FT-0716482; P-215; PD-98059/PD98059/; SW218254-2; X7398; EC-000.2425; A25454; P-4313; PD 98059 & Z-100; InSolution PD 98059 - CAS 167869-21-8; J-505513; SR-01000076097-1; SR-01000076097-3; SR-01000076097-6; 2-(2-amino-3-methoxyphenyl)-4-oxo-4H-[1]benzopyran; BRD-K62810658-001-05-6; BRD-K62810658-001-06-4; Q27088281; 2-(2-Amino-3-methoxy-phenyl)-chromen-4-one(PD98059); PD 98059 - CAS 167869-21-8; 4H-1-Benzopyran-4-one, 2-(2-amino-3-methoxyphenyl)- & Z-100
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
Basic Physicochemical Property
EndPoint Value Percentile Histogram
Molecular Weight (MW) 267.28 29.49%
Number of Atoms (nAtom) 20 36.28%
Number of Heteroatoms (nHet) 4 32.38%
Number of Rings (nRing) 3 64.07%
Number of Rotatable Bonds (nRot) 2 29.59%
Number of Hydrogen Bond Acceptors (HBA) 4 54.46%
Number of Hydrogen Bond Donors (HBD) 1 47.86%
Topological Polar Surface Area (TPSA) 65.46 43.63%
n-Octanol/Water Partition Coefficient (SlogP) 3.05 54.97%

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 1 ● 39.33% ⓘ
Metabolism CYP450 Enzymes CYP3A4 inhibitor 1 ● 17.55% ⓘ
Metabolism CYP450 Enzymes CYP2C9 inhibitor 1 ● 18.35% ⓘ
Metabolism CYP450 Enzymes CYP2C19 inhibitor 1 ● 21.92% ⓘ
Metabolism CYP450 Enzymes CYP2D6 inhibitor 1 ● 29.98% ⓘ
Metabolism CYP450 Enzymes CYP2D6 substrate 1 ● 33.46% ⓘ
Metabolism CYP450 Enzymes CYP2C9i inhibitor 1 ● 19.57% ⓘ
Metabolism CYP450 Enzymes CYP2B6 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 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 NA ● NA ⓘ
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 0 ● 62.61% ⓘ
Toxicity Cytotoxicity HEK293 0 ● 86.03% ⓘ
Toxicity Cytotoxicity NIH3T3 0 ● 87.72% ⓘ
Toxicity Cytotoxicity CRL-7250 0 ● 89.65% ⓘ
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 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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