Isopentyl benzoate (Predicted)

Basic Info

FADB-China IDP1209
Molecular NameIsopentyl benzoate
Basis for prediction Butyl p-hydroxybenzoate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4681
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7991
Similarity (based on MCS)0.8667
2D StructureNo image
SMILESCC(C)CCOC(=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+0.9824
Human Intestinal AbsorptionHIA+0.9960
Caco-2 PermeabilityCaco2+0.8531
P-glycoprotein SubstrateNon-substrate0.6705
P-glycoprotein InhibitorNon-inhibitor0.9460
Non-inhibitor0.9706
Renal Organic Cation TransporterNon-inhibitor0.7970
Distribution
Subcellular localizationMitochondria0.7716
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8101
CYP450 2D6 SubstrateNon-substrate0.8661
CYP450 3A4 SubstrateNon-substrate0.5871
CYP450 1A2 InhibitorInhibitor0.6306
CYP450 2C9 InhibitorNon-inhibitor0.9111
CYP450 2D6 InhibitorNon-inhibitor0.9346
CYP450 2C19 InhibitorNon-inhibitor0.8275
CYP450 3A4 InhibitorNon-inhibitor0.9707
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8725
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9524
Non-inhibitor0.9489
AMES ToxicityNon AMES toxic0.9512
CarcinogensNon-carcinogens0.6649
Fish ToxicityHigh FHMT0.9316
Tetrahymena Pyriformis ToxicityHigh TPT0.9969
Honey Bee ToxicityHigh HBT0.7062
BiodegradationReady biodegradable0.8942
Acute Oral ToxicityIV0.5347
Carcinogenicity (Three-class)Non-required0.5915

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.6762LogS
Caco-2 Permeability1.8397LogPapp, cm/s
Rat Acute Toxicity1.5091LD50, mol/kg
Fish Toxicity0.3992pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.0765pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link