Methyl benzoate (Predicted)

Basic Info

FADB-China IDP1172
Molecular NameMethyl benzoate
Basis for prediction Benzoic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7213
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8381
Similarity (based on MCS)0.9000
2D StructureNo image
SMILESCOC(=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+0.9709
Human Intestinal AbsorptionHIA+0.9952
Caco-2 PermeabilityCaco2+0.8798
P-glycoprotein SubstrateNon-substrate0.7918
P-glycoprotein InhibitorNon-inhibitor0.9679
Non-inhibitor0.9701
Renal Organic Cation TransporterNon-inhibitor0.8795
Distribution
Subcellular localizationMitochondria0.7418
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7881
CYP450 2D6 SubstrateNon-substrate0.9514
CYP450 3A4 SubstrateNon-substrate0.7647
CYP450 1A2 InhibitorNon-inhibitor0.5370
CYP450 2C9 InhibitorNon-inhibitor0.9646
CYP450 2D6 InhibitorNon-inhibitor0.9753
CYP450 2C19 InhibitorNon-inhibitor0.9536
CYP450 3A4 InhibitorNon-inhibitor0.9894
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9238
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9605
Non-inhibitor0.9851
AMES ToxicityNon AMES toxic0.9868
CarcinogensNon-carcinogens0.6389
Fish ToxicityHigh FHMT0.7505
Tetrahymena Pyriformis ToxicityHigh TPT0.9399
Honey Bee ToxicityHigh HBT0.7870
BiodegradationReady biodegradable0.8653
Acute Oral ToxicityIII0.8418
Carcinogenicity (Three-class)Non-required0.6339

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.9125LogS
Caco-2 Permeability1.7596LogPapp, cm/s
Rat Acute Toxicity1.9544LD50, mol/kg
Fish Toxicity2.2147pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0177pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link