Phenylethanolamine (Predicted)

Basic Info

FADB-China IDP1770
Molecular NamePhenylethanolamine
Basis for prediction Octopamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5882
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8043
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESNCC(O)c1ccccc1
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-0.5612
Human Intestinal AbsorptionHIA+0.9770
Caco-2 PermeabilityCaco2+0.5753
P-glycoprotein SubstrateNon-substrate0.6737
P-glycoprotein InhibitorNon-inhibitor0.9701
Non-inhibitor0.9509
Renal Organic Cation TransporterNon-inhibitor0.8557
Distribution
Subcellular localizationLysosome0.8109
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8799
CYP450 2D6 SubstrateNon-substrate0.7850
CYP450 3A4 SubstrateNon-substrate0.8415
CYP450 1A2 InhibitorNon-inhibitor0.7630
CYP450 2C9 InhibitorNon-inhibitor0.9231
CYP450 2D6 InhibitorNon-inhibitor0.8328
CYP450 2C19 InhibitorNon-inhibitor0.8768
CYP450 3A4 InhibitorNon-inhibitor0.8680
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8491
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8316
Non-inhibitor0.8397
AMES ToxicityNon AMES toxic0.6663
CarcinogensNon-carcinogens0.6806
Fish ToxicityLow FHMT0.7975
Tetrahymena Pyriformis ToxicityLow TPT0.8142
Honey Bee ToxicityLow HBT0.5592
BiodegradationReady biodegradable0.6882
Acute Oral ToxicityIII0.7384
Carcinogenicity (Three-class)Non-required0.6623

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.5427LogS
Caco-2 Permeability0.7479LogPapp, cm/s
Rat Acute Toxicity2.0853LD50, mol/kg
Fish Toxicity2.6887pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.8557pIGC50, ug/L

References

TitleData Sources
Source National Health Commission of the People's Republic of China, DEA Chemicals
PubChem LinkURL Link