Phenylpropanolamine hydrochloride (Predicted)

Basic Info

FADB-China IDP2604
Molecular NamePhenylpropanolamine hydrochloride
Basis for prediction Ephedrine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7368
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8811
Similarity (based on MCS)0.8462
2D StructureNo image
SMILESCC(N)C(O)c1ccccc1.Cl
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+0.7376
Human Intestinal AbsorptionHIA+0.9961
Caco-2 PermeabilityCaco2+0.7510
P-glycoprotein SubstrateNon-substrate0.7690
P-glycoprotein InhibitorNon-inhibitor0.9876
Non-inhibitor0.9906
Renal Organic Cation TransporterNon-inhibitor0.9120
Distribution
Subcellular localizationLysosome0.7521
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7661
CYP450 2D6 SubstrateNon-substrate0.8521
CYP450 3A4 SubstrateNon-substrate0.7529
CYP450 1A2 InhibitorNon-inhibitor0.6584
CYP450 2C9 InhibitorNon-inhibitor0.8775
CYP450 2D6 InhibitorNon-inhibitor0.8725
CYP450 2C19 InhibitorNon-inhibitor0.7613
CYP450 3A4 InhibitorNon-inhibitor0.8061
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9035
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9417
Non-inhibitor0.9280
AMES ToxicityNon AMES toxic0.7054
CarcinogensNon-carcinogens0.5514
Fish ToxicityLow FHMT0.5340
Tetrahymena Pyriformis ToxicityHigh TPT0.9125
Honey Bee ToxicityLow HBT0.5787
BiodegradationNot ready biodegradable0.8940
Acute Oral ToxicityIII0.8103
Carcinogenicity (Three-class)Non-required0.7018

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.8907LogS
Caco-2 Permeability0.9426LogPapp, cm/s
Rat Acute Toxicity2.3466LD50, mol/kg
Fish Toxicity2.2139pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1521pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link