Propyl benzoate (Predicted)

Basic Info

FADB-China IDP1216
Molecular NamePropyl benzoate
Basis for prediction Butyl p-hydroxybenzoate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5455
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7707
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCCCOC(=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+0.9781
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8558
P-glycoprotein SubstrateNon-substrate0.7254
P-glycoprotein InhibitorNon-inhibitor0.9131
Non-inhibitor0.9650
Renal Organic Cation TransporterNon-inhibitor0.8371
Distribution
Subcellular localizationMitochondria0.5682
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8168
CYP450 2D6 SubstrateNon-substrate0.9070
CYP450 3A4 SubstrateNon-substrate0.7003
CYP450 1A2 InhibitorInhibitor0.7979
CYP450 2C9 InhibitorNon-inhibitor0.8640
CYP450 2D6 InhibitorNon-inhibitor0.9305
CYP450 2C19 InhibitorNon-inhibitor0.5685
CYP450 3A4 InhibitorNon-inhibitor0.9634
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7484
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9103
Non-inhibitor0.9470
AMES ToxicityNon AMES toxic0.9771
CarcinogensNon-carcinogens0.6439
Fish ToxicityHigh FHMT0.7187
Tetrahymena Pyriformis ToxicityHigh TPT0.9956
Honey Bee ToxicityHigh HBT0.6854
BiodegradationReady biodegradable0.9536
Acute Oral ToxicityIII0.9200
Carcinogenicity (Three-class)Warning0.4941

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.7324LogS
Caco-2 Permeability1.8033LogPapp, cm/s
Rat Acute Toxicity1.7252LD50, mol/kg
Fish Toxicity1.2020pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8942pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link