4-Chlorobenzoic acid (Predicted)

Basic Info

FADB-China IDP1177
Molecular Name4-Chlorobenzoic acid
Basis for prediction Benzoic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5424
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7586
Similarity (based on MCS)0.9000
2D StructureNo image
SMILESO=C(O)c1ccc(Cl)cc1
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+0.9719
Human Intestinal AbsorptionHIA+0.9896
Caco-2 PermeabilityCaco2+0.8776
P-glycoprotein SubstrateNon-substrate0.8592
P-glycoprotein InhibitorNon-inhibitor0.9931
Non-inhibitor0.9959
Renal Organic Cation TransporterNon-inhibitor0.9134
Distribution
Subcellular localizationMitochondria0.8206
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8068
CYP450 2D6 SubstrateNon-substrate0.9432
CYP450 3A4 SubstrateNon-substrate0.7680
CYP450 1A2 InhibitorNon-inhibitor0.5302
CYP450 2C9 InhibitorNon-inhibitor0.8216
CYP450 2D6 InhibitorNon-inhibitor0.9250
CYP450 2C19 InhibitorNon-inhibitor0.8698
CYP450 3A4 InhibitorNon-inhibitor0.9480
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9819
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9600
Non-inhibitor0.9814
AMES ToxicityNon AMES toxic0.9777
CarcinogensNon-carcinogens0.5509
Fish ToxicityHigh FHMT0.9024
Tetrahymena Pyriformis ToxicityHigh TPT0.9860
Honey Bee ToxicityHigh HBT0.7233
BiodegradationNot ready biodegradable0.6629
Acute Oral ToxicityIII0.9567
Carcinogenicity (Three-class)Non-required0.6993

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.6527LogS
Caco-2 Permeability1.7963LogPapp, cm/s
Rat Acute Toxicity2.2812LD50, mol/kg
Fish Toxicity1.4115pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1068pIGC50, ug/L

References

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