Eugenyl acetate (Predicted)

Basic Info

FADB-China IDP2754
Molecular NameEugenyl acetate
Basis for prediction Methyleugenol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7826
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8090
Similarity (based on MCS)0.8667
2D StructureNo image
SMILESC=CCc1ccc(OC(C)=O)c(OC)c1
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+0.8760
Human Intestinal AbsorptionHIA+0.9890
Caco-2 PermeabilityCaco2+0.8518
P-glycoprotein SubstrateNon-substrate0.6659
P-glycoprotein InhibitorNon-inhibitor0.5791
Non-inhibitor0.7525
Renal Organic Cation TransporterNon-inhibitor0.8742
Distribution
Subcellular localizationMitochondria0.8711
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8126
CYP450 2D6 SubstrateNon-substrate0.8400
CYP450 3A4 SubstrateNon-substrate0.5851
CYP450 1A2 InhibitorNon-inhibitor0.5728
CYP450 2C9 InhibitorNon-inhibitor0.8912
CYP450 2D6 InhibitorNon-inhibitor0.9379
CYP450 2C19 InhibitorNon-inhibitor0.5839
CYP450 3A4 InhibitorNon-inhibitor0.7406
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5128
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9535
Non-inhibitor0.9606
AMES ToxicityNon AMES toxic0.7381
CarcinogensNon-carcinogens0.8445
Fish ToxicityHigh FHMT0.9897
Tetrahymena Pyriformis ToxicityHigh TPT0.9882
Honey Bee ToxicityHigh HBT0.8377
BiodegradationReady biodegradable0.5000
Acute Oral ToxicityIII0.8552
Carcinogenicity (Three-class)Non-required0.6079

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.6394LogS
Caco-2 Permeability1.2587LogPapp, cm/s
Rat Acute Toxicity2.0606LD50, mol/kg
Fish Toxicity0.7363pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5977pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link