Phenethylamine (Predicted)

Basic Info

FADB-China IDP2559
Molecular NamePhenethylamine
Basis for prediction Amphetamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6562
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7722
Similarity (based on MCS)0.9000
2D StructureNo image
SMILESNCCc1ccccc1
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+0.9170
Human Intestinal AbsorptionHIA+0.9922
Caco-2 PermeabilityCaco2+0.8727
P-glycoprotein SubstrateNon-substrate0.7278
P-glycoprotein InhibitorNon-inhibitor0.9554
Non-inhibitor0.9583
Renal Organic Cation TransporterNon-inhibitor0.5457
Distribution
Subcellular localizationLysosome0.9282
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8715
CYP450 2D6 SubstrateSubstrate0.7492
CYP450 3A4 SubstrateNon-substrate0.8103
CYP450 1A2 InhibitorInhibitor0.7954
CYP450 2C9 InhibitorNon-inhibitor0.6381
CYP450 2D6 InhibitorInhibitor0.5899
CYP450 2C19 InhibitorInhibitor0.5387
CYP450 3A4 InhibitorNon-inhibitor0.8292
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7137
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7742
Non-inhibitor0.8215
AMES ToxicityNon AMES toxic0.8422
CarcinogensNon-carcinogens0.6999
Fish ToxicityLow FHMT0.7409
Tetrahymena Pyriformis ToxicityHigh TPT0.6579
Honey Bee ToxicityLow HBT0.5428
BiodegradationReady biodegradable0.7494
Acute Oral ToxicityII0.6383
Carcinogenicity (Three-class)Non-required0.7370

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.0195LogS
Caco-2 Permeability1.6842LogPapp, cm/s
Rat Acute Toxicity2.2728LD50, mol/kg
Fish Toxicity2.0770pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0499pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link