L-Phenylalaninol (Predicted)

Basic Info

FADB-China IDP2563
Molecular NameL-Phenylalaninol
Basis for prediction Amphetamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7429
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8347
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESNC(CO)Cc1ccccc1
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+0.6166
Human Intestinal AbsorptionHIA+0.9876
Caco-2 PermeabilityCaco2+0.7262
P-glycoprotein SubstrateNon-substrate0.7100
P-glycoprotein InhibitorNon-inhibitor0.9866
Non-inhibitor0.9904
Renal Organic Cation TransporterNon-inhibitor0.8522
Distribution
Subcellular localizationLysosome0.8865
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8546
CYP450 2D6 SubstrateNon-substrate0.6949
CYP450 3A4 SubstrateNon-substrate0.8563
CYP450 1A2 InhibitorNon-inhibitor0.6360
CYP450 2C9 InhibitorNon-inhibitor0.9114
CYP450 2D6 InhibitorNon-inhibitor0.8285
CYP450 2C19 InhibitorNon-inhibitor0.9219
CYP450 3A4 InhibitorNon-inhibitor0.8721
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9561
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9560
Non-inhibitor0.9304
AMES ToxicityNon AMES toxic0.8375
CarcinogensNon-carcinogens0.8089
Fish ToxicityLow FHMT0.6098
Tetrahymena Pyriformis ToxicityLow TPT0.6923
Honey Bee ToxicityLow HBT0.6318
BiodegradationReady biodegradable0.7167
Acute Oral ToxicityIII0.7817
Carcinogenicity (Three-class)Non-required0.7853

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.3174LogS
Caco-2 Permeability1.0170LogPapp, cm/s
Rat Acute Toxicity2.0809LD50, mol/kg
Fish Toxicity2.8015pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6052pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link