Clofibric acid (Predicted)

Basic Info

FADB-China IDP2644
Molecular NameClofibric acid
Basis for prediction Chlorophenoxyacetic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6585
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7901
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)O
CFM-ID 3.0 (Copy SMILES to the website's input box)URL Link
Update DateJul 30, 2019 14:16

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.8951
Human Intestinal AbsorptionHIA+0.9917
Caco-2 PermeabilityCaco2+0.7176
P-glycoprotein SubstrateNon-substrate0.6117
P-glycoprotein InhibitorNon-inhibitor0.9309
Non-inhibitor0.9577
Renal Organic Cation TransporterNon-inhibitor0.9190
Distribution
Subcellular localizationMitochondria0.9247
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7979
CYP450 2D6 SubstrateNon-substrate0.9244
CYP450 3A4 SubstrateSubstrate0.5803
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.7640
CYP450 2C19 InhibitorNon-inhibitor0.9173
CYP450 3A4 InhibitorNon-inhibitor0.9105
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9298
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9919
Non-inhibitor0.9395
AMES ToxicityNon AMES toxic0.9314
CarcinogensNon-carcinogens0.6763
Fish ToxicityHigh FHMT0.9446
Tetrahymena Pyriformis ToxicityHigh TPT0.9279
Honey Bee ToxicityHigh HBT0.8322
BiodegradationNot ready biodegradable0.9809
Acute Oral ToxicityIII0.9172
Carcinogenicity (Three-class)Danger0.3743

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3649LogS
Caco-2 Permeability1.0756LogPapp, cm/s
Rat Acute Toxicity2.3475LD50, mol/kg
Fish Toxicity0.1784pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6895pIGC50, ug/L

References

TitleData Sources
Source T3DB, ToxCast & Tox21 Chemicals
PubChem LinkURL Link