Benzoate (Predicted)

Basic Info

FADB-China IDP1161
Molecular NameBenzoate
Basis for prediction Benzoic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7857
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)1.0000
2D StructureNo image
SMILESO=C([O-])c1ccccc1
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+0.9690
Human Intestinal AbsorptionHIA+0.9638
Caco-2 PermeabilityCaco2+0.8954
P-glycoprotein SubstrateNon-substrate0.8652
P-glycoprotein InhibitorNon-inhibitor0.9926
Non-inhibitor0.9952
Renal Organic Cation TransporterNon-inhibitor0.9121
Distribution
Subcellular localizationMitochondria0.6791
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8277
CYP450 2D6 SubstrateNon-substrate0.9557
CYP450 3A4 SubstrateNon-substrate0.8200
CYP450 1A2 InhibitorNon-inhibitor0.6943
CYP450 2C9 InhibitorNon-inhibitor0.9630
CYP450 2D6 InhibitorNon-inhibitor0.9427
CYP450 2C19 InhibitorNon-inhibitor0.9624
CYP450 3A4 InhibitorNon-inhibitor0.9831
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9599
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9577
Non-inhibitor0.9886
AMES ToxicityNon AMES toxic0.9859
CarcinogensNon-carcinogens0.6296
Fish ToxicityHigh FHMT0.8109
Tetrahymena Pyriformis ToxicityHigh TPT0.7688
Honey Bee ToxicityHigh HBT0.7290
BiodegradationReady biodegradable0.9752
Acute Oral ToxicityIII0.8395
Carcinogenicity (Three-class)Non-required0.7107

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.6766LogS
Caco-2 Permeability1.9186LogPapp, cm/s
Rat Acute Toxicity1.7431LD50, mol/kg
Fish Toxicity1.9006pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6955pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link