Ethyl benzoate (Predicted)

Basic Info

FADB-China IDP2437
Molecular NameEthyl benzoate
Basis for prediction Benzocaine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6316
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8095
Similarity (based on MCS)0.9167
2D StructureNo image
SMILESCCOC(=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+0.9712
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8787
P-glycoprotein SubstrateNon-substrate0.7553
P-glycoprotein InhibitorNon-inhibitor0.9465
Non-inhibitor0.9583
Renal Organic Cation TransporterNon-inhibitor0.8636
Distribution
Subcellular localizationMitochondria0.7797
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8134
CYP450 2D6 SubstrateNon-substrate0.9406
CYP450 3A4 SubstrateNon-substrate0.7731
CYP450 1A2 InhibitorInhibitor0.7888
CYP450 2C9 InhibitorNon-inhibitor0.8860
CYP450 2D6 InhibitorNon-inhibitor0.9525
CYP450 2C19 InhibitorNon-inhibitor0.8897
CYP450 3A4 InhibitorNon-inhibitor0.9817
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7227
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9575
Non-inhibitor0.9739
AMES ToxicityNon AMES toxic0.9885
CarcinogensCarcinogens 0.5132
Fish ToxicityHigh FHMT0.8015
Tetrahymena Pyriformis ToxicityHigh TPT0.9900
Honey Bee ToxicityHigh HBT0.7587
BiodegradationReady biodegradable0.9266
Acute Oral ToxicityIII0.9356
Carcinogenicity (Three-class)Non-required0.6038

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3828LogS
Caco-2 Permeability1.6883LogPapp, cm/s
Rat Acute Toxicity1.8227LD50, mol/kg
Fish Toxicity2.0030pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5498pIGC50, ug/L

References

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