Methyl eugenol (Predicted)

Basic Info

FADB-China IDP2593
Molecular NameMethyl eugenol
Basis for prediction Eugenol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6988
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9537
Similarity (based on MCS)0.9231
2D StructureNo image
SMILESC=CCc1ccc(OC)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+0.9385
Human Intestinal AbsorptionHIA+0.9938
Caco-2 PermeabilityCaco2+0.8877
P-glycoprotein SubstrateNon-substrate0.6987
P-glycoprotein InhibitorNon-inhibitor0.5435
Non-inhibitor0.6950
Renal Organic Cation TransporterNon-inhibitor0.8405
Distribution
Subcellular localizationMitochondria0.7777
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8173
CYP450 2D6 SubstrateNon-substrate0.7090
CYP450 3A4 SubstrateNon-substrate0.5696
CYP450 1A2 InhibitorInhibitor0.7030
CYP450 2C9 InhibitorNon-inhibitor0.9166
CYP450 2D6 InhibitorNon-inhibitor0.8485
CYP450 2C19 InhibitorInhibitor0.6373
CYP450 3A4 InhibitorNon-inhibitor0.7787
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6995
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8488
Non-inhibitor0.9196
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.8119
Fish ToxicityHigh FHMT0.9591
Tetrahymena Pyriformis ToxicityHigh TPT0.9635
Honey Bee ToxicityHigh HBT0.8471
BiodegradationNot ready biodegradable0.6723
Acute Oral ToxicityIII0.9019
Carcinogenicity (Three-class)Non-required0.5202

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.7368LogS
Caco-2 Permeability1.7031LogPapp, cm/s
Rat Acute Toxicity2.1602LD50, mol/kg
Fish Toxicity0.9395pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5077pIGC50, ug/L

References

TitleData Sources
Source OpenFoodTox, ToxCast & Tox21 Chemicals, IARC Carcinogens Group 2B, HPV EPA Chemicals, ToxinDB, T3DB
PubChem LinkURL Link