P-Hydroxybenzoic Acid (Predicted)

Basic Info

FADB-China IDP1180
Molecular NameP-Hydroxybenzoic Acid
Basis for prediction Benzoic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5424
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7213
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+0.5320
Human Intestinal AbsorptionHIA+0.9872
Caco-2 PermeabilityCaco2+0.8937
P-glycoprotein SubstrateNon-substrate0.7493
P-glycoprotein InhibitorNon-inhibitor0.9890
Non-inhibitor0.9927
Renal Organic Cation TransporterNon-inhibitor0.9078
Distribution
Subcellular localizationMitochondria0.9063
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8115
CYP450 2D6 SubstrateNon-substrate0.9377
CYP450 3A4 SubstrateNon-substrate0.7652
CYP450 1A2 InhibitorNon-inhibitor0.9752
CYP450 2C9 InhibitorNon-inhibitor0.9697
CYP450 2D6 InhibitorNon-inhibitor0.9827
CYP450 2C19 InhibitorNon-inhibitor0.9651
CYP450 3A4 InhibitorNon-inhibitor0.9493
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9554
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9617
Non-inhibitor0.9771
AMES ToxicityNon AMES toxic0.9826
CarcinogensNon-carcinogens0.8226
Fish ToxicityHigh FHMT0.7616
Tetrahymena Pyriformis ToxicityLow TPT0.8365
Honey Bee ToxicityHigh HBT0.7797
BiodegradationReady biodegradable0.8413
Acute Oral ToxicityIII0.5472
Carcinogenicity (Three-class)Non-required0.6300

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.3479LogS
Caco-2 Permeability1.1511LogPapp, cm/s
Rat Acute Toxicity1.3983LD50, mol/kg
Fish Toxicity2.2036pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.8949pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link