2-(4-Hydroxyphenyl)ethylamine (Predicted)

Basic Info

FADB-China IDP1768
Molecular Name2-(4-Hydroxyphenyl)ethylamine
Basis for prediction Octopamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5882
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7681
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESNCCc1ccc(O)cc1
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+0.5077
Human Intestinal AbsorptionHIA+0.9865
Caco-2 PermeabilityCaco2+0.6439
P-glycoprotein SubstrateNon-substrate0.6248
P-glycoprotein InhibitorNon-inhibitor0.9787
Non-inhibitor0.9246
Renal Organic Cation TransporterNon-inhibitor0.6182
Distribution
Subcellular localizationLysosome0.5368
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8558
CYP450 2D6 SubstrateSubstrate0.5417
CYP450 3A4 SubstrateNon-substrate0.7499
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9361
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9044
CYP450 3A4 InhibitorNon-inhibitor0.8495
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7840
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.6004
Non-inhibitor0.7751
AMES ToxicityNon AMES toxic0.5395
CarcinogensNon-carcinogens0.7823
Fish ToxicityLow FHMT0.8113
Tetrahymena Pyriformis ToxicityLow TPT0.9480
Honey Bee ToxicityHigh HBT0.5302
BiodegradationReady biodegradable0.5855
Acute Oral ToxicityII0.6377
Carcinogenicity (Three-class)Non-required0.7249

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.0573LogS
Caco-2 Permeability0.9409LogPapp, cm/s
Rat Acute Toxicity2.3416LD50, mol/kg
Fish Toxicity2.4609pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.5791pIGC50, ug/L

References

TitleData Sources
Source ToxinDB, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals
PubChem LinkURL Link