Benzoic Acid (Predicted)

Basic Info

FADB-China IDP1501
Molecular NameBenzoic Acid
Basis for prediction Potassium benzoate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7586
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9000
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+0.9557
Human Intestinal AbsorptionHIA+0.9886
Caco-2 PermeabilityCaco2+0.9187
P-glycoprotein SubstrateNon-substrate0.8494
P-glycoprotein InhibitorNon-inhibitor0.9914
Non-inhibitor0.9941
Renal Organic Cation TransporterNon-inhibitor0.9136
Distribution
Subcellular localizationMitochondria0.6419
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8003
CYP450 2D6 SubstrateNon-substrate0.9672
CYP450 3A4 SubstrateNon-substrate0.8374
CYP450 1A2 InhibitorNon-inhibitor0.8532
CYP450 2C9 InhibitorNon-inhibitor0.9861
CYP450 2D6 InhibitorNon-inhibitor0.9570
CYP450 2C19 InhibitorNon-inhibitor0.9878
CYP450 3A4 InhibitorNon-inhibitor0.9822
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9863
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9708
Non-inhibitor0.9882
AMES ToxicityNon AMES toxic0.9923
CarcinogensNon-carcinogens0.6024
Fish ToxicityHigh FHMT0.7212
Tetrahymena Pyriformis ToxicityHigh TPT0.8716
Honey Bee ToxicityHigh HBT0.7230
BiodegradationReady biodegradable0.8983
Acute Oral ToxicityIII0.8104
Carcinogenicity (Three-class)Non-required0.7497

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.5012LogS
Caco-2 Permeability1.8481LogPapp, cm/s
Rat Acute Toxicity1.7896LD50, mol/kg
Fish Toxicity2.5602pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.4980pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals, OpenFoodTox, DrugBank, HPV EPA Chemicals, ToxinDB, T3DB, OECD HPV Chemicals
PubChem LinkURL Link