4-Ethyl-2-Methoxyphenol (Predicted)

Basic Info

FADB-China IDP2597
Molecular Name4-Ethyl-2-Methoxyphenol
Basis for prediction Eugenol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7368
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9272
Similarity (based on MCS)0.9167
2D StructureNo image
SMILESCCc1ccc(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+0.8846
Human Intestinal AbsorptionHIA+0.9926
Caco-2 PermeabilityCaco2+0.8955
P-glycoprotein SubstrateNon-substrate0.6744
P-glycoprotein InhibitorNon-inhibitor0.7884
Non-inhibitor0.7923
Renal Organic Cation TransporterNon-inhibitor0.8863
Distribution
Subcellular localizationMitochondria0.8831
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8055
CYP450 2D6 SubstrateNon-substrate0.7272
CYP450 3A4 SubstrateNon-substrate0.6247
CYP450 1A2 InhibitorNon-inhibitor0.5460
CYP450 2C9 InhibitorNon-inhibitor0.9090
CYP450 2D6 InhibitorNon-inhibitor0.8470
CYP450 2C19 InhibitorNon-inhibitor0.5499
CYP450 3A4 InhibitorNon-inhibitor0.9486
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6257
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9146
Non-inhibitor0.8746
AMES ToxicityNon AMES toxic0.9497
CarcinogensNon-carcinogens0.7816
Fish ToxicityHigh FHMT0.5540
Tetrahymena Pyriformis ToxicityHigh TPT0.8543
Honey Bee ToxicityHigh HBT0.8026
BiodegradationReady biodegradable0.5186
Acute Oral ToxicityIII0.8831
Carcinogenicity (Three-class)Non-required0.5518

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.0755LogS
Caco-2 Permeability1.5097LogPapp, cm/s
Rat Acute Toxicity2.0658LD50, mol/kg
Fish Toxicity1.8114pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0512pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link