Elemicin (Predicted)

Basic Info

FADB-China IDP2595
Molecular NameElemicin
Basis for prediction Eugenol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8512
Similarity (based on MCS)0.8000
2D StructureNo image
SMILESC=CCc1cc(OC)c(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+0.9264
Human Intestinal AbsorptionHIA+0.9948
Caco-2 PermeabilityCaco2+0.8549
P-glycoprotein SubstrateNon-substrate0.6681
P-glycoprotein InhibitorInhibitor0.6275
Non-inhibitor0.5756
Renal Organic Cation TransporterNon-inhibitor0.8713
Distribution
Subcellular localizationMitochondria0.7498
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8241
CYP450 2D6 SubstrateNon-substrate0.7351
CYP450 3A4 SubstrateNon-substrate0.5653
CYP450 1A2 InhibitorInhibitor0.5958
CYP450 2C9 InhibitorNon-inhibitor0.9659
CYP450 2D6 InhibitorNon-inhibitor0.9089
CYP450 2C19 InhibitorNon-inhibitor0.5927
CYP450 3A4 InhibitorNon-inhibitor0.5850
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6823
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8847
Non-inhibitor0.9518
AMES ToxicityNon AMES toxic0.8347
CarcinogensNon-carcinogens0.7719
Fish ToxicityHigh FHMT0.9717
Tetrahymena Pyriformis ToxicityHigh TPT0.9748
Honey Bee ToxicityHigh HBT0.8677
BiodegradationNot ready biodegradable0.8890
Acute Oral ToxicityIII0.8084
Carcinogenicity (Three-class)Non-required0.5588

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0040LogS
Caco-2 Permeability1.5574LogPapp, cm/s
Rat Acute Toxicity2.2159LD50, mol/kg
Fish Toxicity0.9049pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6477pIGC50, ug/L

References

TitleData Sources
Source ToxinDB
PubChem LinkURL Link