1-Phenylpropan-1-ol (Predicted)

Basic Info

FADB-China IDP2611
Molecular Name1-Phenylpropan-1-ol
Basis for prediction Norpseudoephedrine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6765
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7883
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCCC(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+0.9396
Human Intestinal AbsorptionHIA+0.9973
Caco-2 PermeabilityCaco2+0.8755
P-glycoprotein SubstrateNon-substrate0.6935
P-glycoprotein InhibitorNon-inhibitor0.9053
Non-inhibitor0.9823
Renal Organic Cation TransporterNon-inhibitor0.9147
Distribution
Subcellular localizationMitochondria0.5571
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7824
CYP450 2D6 SubstrateNon-substrate0.9092
CYP450 3A4 SubstrateNon-substrate0.7792
CYP450 1A2 InhibitorInhibitor0.6324
CYP450 2C9 InhibitorNon-inhibitor0.8657
CYP450 2D6 InhibitorNon-inhibitor0.9384
CYP450 2C19 InhibitorNon-inhibitor0.6338
CYP450 3A4 InhibitorNon-inhibitor0.9488
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8293
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8583
Non-inhibitor0.9197
AMES ToxicityNon AMES toxic0.9136
CarcinogensCarcinogens 0.5297
Fish ToxicityHigh FHMT0.5087
Tetrahymena Pyriformis ToxicityHigh TPT0.8974
Honey Bee ToxicityHigh HBT0.7251
BiodegradationReady biodegradable0.6906
Acute Oral ToxicityIII0.7875
Carcinogenicity (Three-class)Non-required0.6231

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.2764LogS
Caco-2 Permeability1.5358LogPapp, cm/s
Rat Acute Toxicity1.9267LD50, mol/kg
Fish Toxicity2.4596pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.3660pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link