Phenylephrine HCl (Predicted)

Basic Info

FADB-China IDP1582
Molecular NamePhenylephrine HCl
Basis for prediction Terbutaline
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4348
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8621
Similarity (based on MCS)0.7059
2D StructureNo image
SMILESCNCC(O)c1cccc(O)c1.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-0.8349
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.6629
P-glycoprotein SubstrateNon-substrate0.5228
P-glycoprotein InhibitorNon-inhibitor0.9623
Non-inhibitor0.9086
Renal Organic Cation TransporterNon-inhibitor0.8593
Distribution
Subcellular localizationMitochondria0.5106
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7432
CYP450 2D6 SubstrateNon-substrate0.7800
CYP450 3A4 SubstrateNon-substrate0.6370
CYP450 1A2 InhibitorNon-inhibitor0.7841
CYP450 2C9 InhibitorNon-inhibitor0.9382
CYP450 2D6 InhibitorNon-inhibitor0.8490
CYP450 2C19 InhibitorNon-inhibitor0.7402
CYP450 3A4 InhibitorNon-inhibitor0.6895
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9310
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionStrong inhibitor0.5320
Non-inhibitor0.8670
AMES ToxicityNon AMES toxic0.8007
CarcinogensNon-carcinogens0.8030
Fish ToxicityLow FHMT0.6299
Tetrahymena Pyriformis ToxicityHigh TPT0.6553
Honey Bee ToxicityLow HBT0.5368
BiodegradationReady biodegradable0.5157
Acute Oral ToxicityII0.6405
Carcinogenicity (Three-class)Non-required0.7424

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.4100LogS
Caco-2 Permeability0.5754LogPapp, cm/s
Rat Acute Toxicity2.7679LD50, mol/kg
Fish Toxicity1.5563pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.8528pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals, ToxCast & Tox21 Chemicals
PubChem LinkURL Link