3-Methylbut-3-enyl benzoate (Predicted)

Basic Info

FADB-China IDP1210
Molecular Name3-Methylbut-3-enyl 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)0.7812
Similarity (based on MCS)0.8667
2D StructureNo image
SMILESC=C(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+0.9396
Human Intestinal AbsorptionHIA+0.9933
Caco-2 PermeabilityCaco2+0.7888
P-glycoprotein SubstrateNon-substrate0.5921
P-glycoprotein InhibitorNon-inhibitor0.7377
Non-inhibitor0.9398
Renal Organic Cation TransporterNon-inhibitor0.7331
Distribution
Subcellular localizationMitochondria0.5396
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8362
CYP450 2D6 SubstrateNon-substrate0.8780
CYP450 3A4 SubstrateNon-substrate0.5866
CYP450 1A2 InhibitorInhibitor0.5761
CYP450 2C9 InhibitorNon-inhibitor0.9018
CYP450 2D6 InhibitorNon-inhibitor0.9020
CYP450 2C19 InhibitorNon-inhibitor0.5458
CYP450 3A4 InhibitorNon-inhibitor0.8199
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5891
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8353
Non-inhibitor0.9442
AMES ToxicityNon AMES toxic0.8790
CarcinogensNon-carcinogens0.7457
Fish ToxicityHigh FHMT0.9777
Tetrahymena Pyriformis ToxicityHigh TPT0.9985
Honey Bee ToxicityHigh HBT0.7841
BiodegradationReady biodegradable0.9661
Acute Oral ToxicityIII0.8666
Carcinogenicity (Three-class)Non-required0.5707

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.4243LogS
Caco-2 Permeability1.7064LogPapp, cm/s
Rat Acute Toxicity1.5221LD50, mol/kg
Fish Toxicity-0.1411pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.2563pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link