2-Chlorobenzoic acid (Predicted)

Basic Info

FADB-China IDP1173
Molecular Name2-Chlorobenzoic acid
Basis for prediction Benzoic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5763
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6154
Similarity (based on MCS)0.9000
2D StructureNo image
SMILESO=C(O)c1ccccc1Cl
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+0.9770
Human Intestinal AbsorptionHIA+0.9887
Caco-2 PermeabilityCaco2+0.8884
P-glycoprotein SubstrateNon-substrate0.8553
P-glycoprotein InhibitorNon-inhibitor0.9866
Non-inhibitor0.9970
Renal Organic Cation TransporterNon-inhibitor0.9135
Distribution
Subcellular localizationMitochondria0.9006
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7941
CYP450 2D6 SubstrateNon-substrate0.9348
CYP450 3A4 SubstrateNon-substrate0.7618
CYP450 1A2 InhibitorInhibitor0.6341
CYP450 2C9 InhibitorNon-inhibitor0.6620
CYP450 2D6 InhibitorNon-inhibitor0.9436
CYP450 2C19 InhibitorNon-inhibitor0.8875
CYP450 3A4 InhibitorNon-inhibitor0.9481
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9647
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9612
Non-inhibitor0.9789
AMES ToxicityNon AMES toxic0.9733
CarcinogensNon-carcinogens0.6197
Fish ToxicityHigh FHMT0.9296
Tetrahymena Pyriformis ToxicityHigh TPT0.9868
Honey Bee ToxicityHigh HBT0.6526
BiodegradationNot ready biodegradable0.7760
Acute Oral ToxicityIII0.9128
Carcinogenicity (Three-class)Non-required0.7260

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0874LogS
Caco-2 Permeability1.8196LogPapp, cm/s
Rat Acute Toxicity2.4269LD50, mol/kg
Fish Toxicity1.0603pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3178pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link