3,4-dimethoxyphenethylamine (Predicted)

Basic Info

FADB-China IDP2753
Molecular Name3,4-dimethoxyphenethylamine
Basis for prediction Methyleugenol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7209
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8718
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCOc1ccc(CCN)cc1OC
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+0.7803
Human Intestinal AbsorptionHIA+0.9965
Caco-2 PermeabilityCaco2+0.7525
P-glycoprotein SubstrateNon-substrate0.5985
P-glycoprotein InhibitorNon-inhibitor0.7977
Non-inhibitor0.8720
Renal Organic Cation TransporterNon-inhibitor0.6109
Distribution
Subcellular localizationMitochondria0.5006
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8610
CYP450 2D6 SubstrateSubstrate0.7039
CYP450 3A4 SubstrateNon-substrate0.5208
CYP450 1A2 InhibitorInhibitor0.7607
CYP450 2C9 InhibitorNon-inhibitor0.9644
CYP450 2D6 InhibitorNon-inhibitor0.7693
CYP450 2C19 InhibitorNon-inhibitor0.8720
CYP450 3A4 InhibitorNon-inhibitor0.8842
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8142
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7351
Non-inhibitor0.5385
AMES ToxicityNon AMES toxic0.5000
CarcinogensNon-carcinogens0.8215
Fish ToxicityLow FHMT0.8852
Tetrahymena Pyriformis ToxicityLow TPT0.6919
Honey Bee ToxicityHigh HBT0.5664
BiodegradationReady biodegradable0.6554
Acute Oral ToxicityIII0.4533
Carcinogenicity (Three-class)Non-required0.6499

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.7836LogS
Caco-2 Permeability1.3453LogPapp, cm/s
Rat Acute Toxicity2.3370LD50, mol/kg
Fish Toxicity2.0936pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.0421pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link