2-Phenylphenol (Predicted)

Basic Info

FADB-China IDP1572
Molecular Name2-Phenylphenol
Basis for prediction Sodium o-phenylphenate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7500
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9286
2D StructureNo image
SMILESOc1ccccc1-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+0.9459
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.9127
P-glycoprotein SubstrateNon-substrate0.7749
P-glycoprotein InhibitorNon-inhibitor0.8914
Non-inhibitor0.9499
Renal Organic Cation TransporterNon-inhibitor0.8475
Distribution
Subcellular localizationMitochondria0.8971
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7297
CYP450 2D6 SubstrateNon-substrate0.8420
CYP450 3A4 SubstrateNon-substrate0.6973
CYP450 1A2 InhibitorInhibitor0.8690
CYP450 2C9 InhibitorInhibitor0.6231
CYP450 2D6 InhibitorNon-inhibitor0.9473
CYP450 2C19 InhibitorInhibitor0.8429
CYP450 3A4 InhibitorNon-inhibitor0.9628
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7255
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9087
Non-inhibitor0.8603
AMES ToxicityNon AMES toxic0.9325
CarcinogensNon-carcinogens0.7817
Fish ToxicityHigh FHMT0.9677
Tetrahymena Pyriformis ToxicityHigh TPT0.9884
Honey Bee ToxicityHigh HBT0.7398
BiodegradationNot ready biodegradable0.7893
Acute Oral ToxicityIII0.8400
Carcinogenicity (Three-class)Non-required0.5193

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9306LogS
Caco-2 Permeability1.7139LogPapp, cm/s
Rat Acute Toxicity1.9614LD50, mol/kg
Fish Toxicity0.6640pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.2152pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link