Eugenol (Predicted)

Basic Info

FADB-China IDP2751
Molecular NameEugenol
Basis for prediction Methyleugenol
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(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+0.8736
Human Intestinal AbsorptionHIA+0.9832
Caco-2 PermeabilityCaco2+0.8629
P-glycoprotein SubstrateNon-substrate0.6744
P-glycoprotein InhibitorNon-inhibitor0.6684
Non-inhibitor0.6287
Renal Organic Cation TransporterNon-inhibitor0.8418
Distribution
Subcellular localizationMitochondria0.7823
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7523
CYP450 2D6 SubstrateNon-substrate0.7857
CYP450 3A4 SubstrateNon-substrate0.6383
CYP450 1A2 InhibitorNon-inhibitor0.5507
CYP450 2C9 InhibitorNon-inhibitor0.8880
CYP450 2D6 InhibitorNon-inhibitor0.8828
CYP450 2C19 InhibitorNon-inhibitor0.5425
CYP450 3A4 InhibitorNon-inhibitor0.8310
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5110
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8355
Non-inhibitor0.9279
AMES ToxicityNon AMES toxic0.9265
CarcinogensNon-carcinogens0.8432
Fish ToxicityHigh FHMT0.9431
Tetrahymena Pyriformis ToxicityHigh TPT0.9663
Honey Bee ToxicityHigh HBT0.8095
BiodegradationNot ready biodegradable0.6080
Acute Oral ToxicityIII0.8605
Carcinogenicity (Three-class)Non-required0.5959

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.9183LogS
Caco-2 Permeability1.4919LogPapp, cm/s
Rat Acute Toxicity1.9616LD50, mol/kg
Fish Toxicity0.8660pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3846pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link