Propylene glycol phenyl ether (beta isomer - primary alcohol) (Predicted)

Basic Info

FADB-China IDP2544
Molecular NamePropylene glycol phenyl ether (beta isomer - primary alcohol)
Basis for prediction 2-phenoxyethanol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6389
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7857
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCC(CO)Oc1ccccc1
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+0.8829
Human Intestinal AbsorptionHIA+0.9969
Caco-2 PermeabilityCaco2+0.7915
P-glycoprotein SubstrateNon-substrate0.7237
P-glycoprotein InhibitorNon-inhibitor0.7676
Non-inhibitor0.7886
Renal Organic Cation TransporterNon-inhibitor0.8298
Distribution
Subcellular localizationMitochondria0.8199
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7679
CYP450 2D6 SubstrateNon-substrate0.8080
CYP450 3A4 SubstrateNon-substrate0.6564
CYP450 1A2 InhibitorInhibitor0.5973
CYP450 2C9 InhibitorNon-inhibitor0.9666
CYP450 2D6 InhibitorNon-inhibitor0.9538
CYP450 2C19 InhibitorNon-inhibitor0.7123
CYP450 3A4 InhibitorNon-inhibitor0.9256
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8611
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8739
Non-inhibitor0.9013
AMES ToxicityNon AMES toxic0.8953
CarcinogensNon-carcinogens0.7354
Fish ToxicityLow FHMT0.6864
Tetrahymena Pyriformis ToxicityLow TPT0.6642
Honey Bee ToxicityHigh HBT0.7511
BiodegradationReady biodegradable0.8717
Acute Oral ToxicityIII0.8251
Carcinogenicity (Three-class)Non-required0.5766

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.2479LogS
Caco-2 Permeability1.2592LogPapp, cm/s
Rat Acute Toxicity1.7625LD50, mol/kg
Fish Toxicity1.6383pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6040pIGC50, ug/L

References

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