4-Allyl-2,6-dimethoxyphenol (Predicted)

Basic Info

FADB-China IDP2590
Molecular Name4-Allyl-2,6-dimethoxyphenol
Basis for prediction Eugenol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5647
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8957
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESC=CCc1cc(OC)c(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+0.8665
Human Intestinal AbsorptionHIA+0.9830
Caco-2 PermeabilityCaco2+0.8429
P-glycoprotein SubstrateNon-substrate0.6399
P-glycoprotein InhibitorNon-inhibitor0.5986
Non-inhibitor0.5896
Renal Organic Cation TransporterNon-inhibitor0.8705
Distribution
Subcellular localizationMitochondria0.7978
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8068
CYP450 2D6 SubstrateNon-substrate0.8219
CYP450 3A4 SubstrateNon-substrate0.6303
CYP450 1A2 InhibitorNon-inhibitor0.5552
CYP450 2C9 InhibitorNon-inhibitor0.9487
CYP450 2D6 InhibitorNon-inhibitor0.8761
CYP450 2C19 InhibitorNon-inhibitor0.5090
CYP450 3A4 InhibitorNon-inhibitor0.6694
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5128
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9101
Non-inhibitor0.9527
AMES ToxicityNon AMES toxic0.8779
CarcinogensNon-carcinogens0.8200
Fish ToxicityHigh FHMT0.9582
Tetrahymena Pyriformis ToxicityHigh TPT0.9692
Honey Bee ToxicityHigh HBT0.8272
BiodegradationNot ready biodegradable0.8395
Acute Oral ToxicityIII0.8439
Carcinogenicity (Three-class)Non-required0.6545

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3137LogS
Caco-2 Permeability1.3548LogPapp, cm/s
Rat Acute Toxicity2.3677LD50, mol/kg
Fish Toxicity0.8172pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5882pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link