3-Phenylphenol (Predicted)

Basic Info

FADB-China IDP1073
Molecular Name3-Phenylphenol
Basis for prediction 2-Phenylphenol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6383
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7319
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESOc1cccc(-c2ccccc2)c1
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+0.9122
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8995
P-glycoprotein SubstrateNon-substrate0.7782
P-glycoprotein InhibitorNon-inhibitor0.9372
Non-inhibitor0.9394
Renal Organic Cation TransporterNon-inhibitor0.8445
Distribution
Subcellular localizationMitochondria0.8364
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7452
CYP450 2D6 SubstrateNon-substrate0.9151
CYP450 3A4 SubstrateNon-substrate0.7109
CYP450 1A2 InhibitorInhibitor0.8034
CYP450 2C9 InhibitorNon-inhibitor0.6738
CYP450 2D6 InhibitorNon-inhibitor0.9665
CYP450 2C19 InhibitorInhibitor0.6003
CYP450 3A4 InhibitorNon-inhibitor0.9278
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5529
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9068
Non-inhibitor0.9019
AMES ToxicityNon AMES toxic0.8731
CarcinogensNon-carcinogens0.7267
Fish ToxicityHigh FHMT0.9550
Tetrahymena Pyriformis ToxicityHigh TPT0.9904
Honey Bee ToxicityHigh HBT0.7889
BiodegradationNot ready biodegradable0.7510
Acute Oral ToxicityIII0.8644
Carcinogenicity (Three-class)Non-required0.4885

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.7753LogS
Caco-2 Permeability1.6237LogPapp, cm/s
Rat Acute Toxicity1.7117LD50, mol/kg
Fish Toxicity0.8768pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.3778pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link