Eugenyl formate (Predicted)

Basic Info

FADB-China IDP2594
Molecular NameEugenyl formate
Basis for prediction Eugenol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6667
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8655
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESC=CCc1ccc(OC=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+0.8680
Human Intestinal AbsorptionHIA+0.9916
Caco-2 PermeabilityCaco2+0.8191
P-glycoprotein SubstrateNon-substrate0.6662
P-glycoprotein InhibitorNon-inhibitor0.5839
Non-inhibitor0.7595
Renal Organic Cation TransporterNon-inhibitor0.8621
Distribution
Subcellular localizationMitochondria0.8622
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7789
CYP450 2D6 SubstrateNon-substrate0.8620
CYP450 3A4 SubstrateNon-substrate0.6318
CYP450 1A2 InhibitorNon-inhibitor0.5634
CYP450 2C9 InhibitorNon-inhibitor0.8069
CYP450 2D6 InhibitorNon-inhibitor0.9531
CYP450 2C19 InhibitorNon-inhibitor0.5858
CYP450 3A4 InhibitorNon-inhibitor0.8001
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5251
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9405
Non-inhibitor0.9661
AMES ToxicityNon AMES toxic0.7626
CarcinogensNon-carcinogens0.8660
Fish ToxicityHigh FHMT0.9903
Tetrahymena Pyriformis ToxicityHigh TPT0.9908
Honey Bee ToxicityHigh HBT0.8173
BiodegradationReady biodegradable0.6356
Acute Oral ToxicityIII0.8241
Carcinogenicity (Three-class)Non-required0.5678

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3447LogS
Caco-2 Permeability1.1468LogPapp, cm/s
Rat Acute Toxicity1.7833LD50, mol/kg
Fish Toxicity0.5822pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5715pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link