4-hydroxybenzoate (Predicted)

Basic Info

FADB-China IDP1185
Molecular Name4-hydroxybenzoate
Basis for prediction Benzoic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5424
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7213
Similarity (based on MCS)0.9000
2D StructureNo image
SMILESO=C(O)c1ccc([O-])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+0.7661
Human Intestinal AbsorptionHIA+0.9183
Caco-2 PermeabilityCaco2+0.8811
P-glycoprotein SubstrateNon-substrate0.8059
P-glycoprotein InhibitorNon-inhibitor0.9915
Non-inhibitor0.9934
Renal Organic Cation TransporterNon-inhibitor0.9099
Distribution
Subcellular localizationMitochondria0.9000
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7914
CYP450 2D6 SubstrateNon-substrate0.9335
CYP450 3A4 SubstrateNon-substrate0.7584
CYP450 1A2 InhibitorNon-inhibitor0.9315
CYP450 2C9 InhibitorNon-inhibitor0.9841
CYP450 2D6 InhibitorNon-inhibitor0.9658
CYP450 2C19 InhibitorNon-inhibitor0.9671
CYP450 3A4 InhibitorNon-inhibitor0.9603
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9808
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9456
Non-inhibitor0.9840
AMES ToxicityNon AMES toxic0.9724
CarcinogensNon-carcinogens0.8280
Fish ToxicityHigh FHMT0.7758
Tetrahymena Pyriformis ToxicityLow TPT0.7471
Honey Bee ToxicityHigh HBT0.7964
BiodegradationReady biodegradable0.9761
Acute Oral ToxicityIII0.6631
Carcinogenicity (Three-class)Non-required0.6285

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.3575LogS
Caco-2 Permeability1.2806LogPapp, cm/s
Rat Acute Toxicity1.7657LD50, mol/kg
Fish Toxicity1.8111pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.8594pIGC50, ug/L

References

TitleData Sources
Source ToxinDB
PubChem LinkURL Link