Pentyl Benzoate (Predicted)

Basic Info

FADB-China IDP1218
Molecular NamePentyl Benzoate
Basis for prediction Butyl p-hydroxybenzoate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6042
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7981
Similarity (based on MCS)0.8667
2D StructureNo image
SMILESCCCCCOC(=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+0.9851
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8340
P-glycoprotein SubstrateNon-substrate0.5999
P-glycoprotein InhibitorNon-inhibitor0.9145
Non-inhibitor0.9661
Renal Organic Cation TransporterNon-inhibitor0.8068
Distribution
Subcellular localizationMitochondria0.5389
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8163
CYP450 2D6 SubstrateNon-substrate0.8816
CYP450 3A4 SubstrateNon-substrate0.6652
CYP450 1A2 InhibitorInhibitor0.7734
CYP450 2C9 InhibitorNon-inhibitor0.8597
CYP450 2D6 InhibitorNon-inhibitor0.8564
CYP450 2C19 InhibitorNon-inhibitor0.6261
CYP450 3A4 InhibitorNon-inhibitor0.9419
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6787
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9084
Non-inhibitor0.8076
AMES ToxicityNon AMES toxic0.9762
CarcinogensNon-carcinogens0.6873
Fish ToxicityHigh FHMT0.9142
Tetrahymena Pyriformis ToxicityHigh TPT0.9953
Honey Bee ToxicityHigh HBT0.6455
BiodegradationReady biodegradable0.9108
Acute Oral ToxicityIII0.9223
Carcinogenicity (Three-class)Non-required0.5272

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.9293LogS
Caco-2 Permeability1.6383LogPapp, cm/s
Rat Acute Toxicity1.6220LD50, mol/kg
Fish Toxicity1.1073pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.2449pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link