1-Phenoxy-2-propanol (Predicted)

Basic Info

FADB-China IDP2543
Molecular Name1-Phenoxy-2-propanol
Basis for prediction 2-phenoxyethanol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6944
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8073
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCC(O)COc1ccccc1
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+0.8586
Human Intestinal AbsorptionHIA+0.9962
Caco-2 PermeabilityCaco2+0.7859
P-glycoprotein SubstrateNon-substrate0.6559
P-glycoprotein InhibitorNon-inhibitor0.7591
Non-inhibitor0.8274
Renal Organic Cation TransporterNon-inhibitor0.8633
Distribution
Subcellular localizationMitochondria0.8371
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7796
CYP450 2D6 SubstrateNon-substrate0.7901
CYP450 3A4 SubstrateNon-substrate0.6424
CYP450 1A2 InhibitorInhibitor0.5351
CYP450 2C9 InhibitorNon-inhibitor0.9802
CYP450 2D6 InhibitorNon-inhibitor0.9296
CYP450 2C19 InhibitorNon-inhibitor0.7882
CYP450 3A4 InhibitorNon-inhibitor0.9649
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9002
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9045
Non-inhibitor0.9001
AMES ToxicityNon AMES toxic0.8422
CarcinogensNon-carcinogens0.7612
Fish ToxicityLow FHMT0.5310
Tetrahymena Pyriformis ToxicityHigh TPT0.8581
Honey Bee ToxicityHigh HBT0.7409
BiodegradationReady biodegradable0.7451
Acute Oral ToxicityIII0.8654
Carcinogenicity (Three-class)Non-required0.6048

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.3548LogS
Caco-2 Permeability1.2250LogPapp, cm/s
Rat Acute Toxicity1.7620LD50, mol/kg
Fish Toxicity1.5070pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.3580pIGC50, ug/L

References

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