Phenetole (Predicted)

Basic Info

FADB-China IDP2540
Molecular NamePhenetole
Basis for prediction 2-phenoxyethanol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7273
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8864
Similarity (based on MCS)0.9000
2D StructureNo image
SMILESCCOc1ccccc1
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+0.9522
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8911
P-glycoprotein SubstrateNon-substrate0.6991
P-glycoprotein InhibitorNon-inhibitor0.8725
Non-inhibitor0.9510
Renal Organic Cation TransporterNon-inhibitor0.7993
Distribution
Subcellular localizationMitochondria0.7867
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8026
CYP450 2D6 SubstrateNon-substrate0.8118
CYP450 3A4 SubstrateNon-substrate0.6696
CYP450 1A2 InhibitorInhibitor0.9317
CYP450 2C9 InhibitorNon-inhibitor0.9249
CYP450 2D6 InhibitorNon-inhibitor0.9474
CYP450 2C19 InhibitorNon-inhibitor0.6187
CYP450 3A4 InhibitorNon-inhibitor0.9769
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5257
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7918
Non-inhibitor0.9208
AMES ToxicityNon AMES toxic0.9291
CarcinogensNon-carcinogens0.6457
Fish ToxicityHigh FHMT0.7412
Tetrahymena Pyriformis ToxicityHigh TPT0.9463
Honey Bee ToxicityHigh HBT0.8576
BiodegradationReady biodegradable0.7017
Acute Oral ToxicityIII0.8919
Carcinogenicity (Three-class)Warning0.5146

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3143LogS
Caco-2 Permeability1.5792LogPapp, cm/s
Rat Acute Toxicity1.8400LD50, mol/kg
Fish Toxicity1.5472pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0564pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link