Butyl benzoate (Predicted)

Basic Info

FADB-China IDP1211
Molecular NameButyl benzoate
Basis for prediction Butyl p-hydroxybenzoate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6957
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8293
Similarity (based on MCS)0.9286
2D StructureNo image
SMILESCCCCOC(=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+0.9806
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8553
P-glycoprotein SubstrateNon-substrate0.6648
P-glycoprotein InhibitorNon-inhibitor0.9264
Non-inhibitor0.9765
Renal Organic Cation TransporterNon-inhibitor0.8122
Distribution
Subcellular localizationMitochondria0.5654
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8035
CYP450 2D6 SubstrateNon-substrate0.8857
CYP450 3A4 SubstrateNon-substrate0.6950
CYP450 1A2 InhibitorInhibitor0.8600
CYP450 2C9 InhibitorNon-inhibitor0.8690
CYP450 2D6 InhibitorNon-inhibitor0.9238
CYP450 2C19 InhibitorInhibitor0.5285
CYP450 3A4 InhibitorNon-inhibitor0.9523
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7688
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9274
Non-inhibitor0.9397
AMES ToxicityNon AMES toxic0.9772
CarcinogensNon-carcinogens0.6705
Fish ToxicityHigh FHMT0.8756
Tetrahymena Pyriformis ToxicityHigh TPT0.9957
Honey Bee ToxicityHigh HBT0.6857
BiodegradationReady biodegradable0.9449
Acute Oral ToxicityIII0.9186
Carcinogenicity (Three-class)Non-required0.5463

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.4129LogS
Caco-2 Permeability1.7757LogPapp, cm/s
Rat Acute Toxicity1.6907LD50, mol/kg
Fish Toxicity0.9983pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.0929pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link