Biphenyl-2,3-Diol (Predicted)

Basic Info

FADB-China IDP1057
Molecular NameBiphenyl-2,3-Diol
Basis for prediction 2-Phenylphenol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7216
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7975
Similarity (based on MCS)0.9286
2D StructureNo image
SMILESOc1cccc(-c2ccccc2)c1O
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+0.5430
Human Intestinal AbsorptionHIA+0.9945
Caco-2 PermeabilityCaco2+0.8050
P-glycoprotein SubstrateNon-substrate0.6831
P-glycoprotein InhibitorNon-inhibitor0.9136
Non-inhibitor0.9454
Renal Organic Cation TransporterNon-inhibitor0.8962
Distribution
Subcellular localizationMitochondria0.8580
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7853
CYP450 2D6 SubstrateNon-substrate0.8775
CYP450 3A4 SubstrateNon-substrate0.6828
CYP450 1A2 InhibitorInhibitor0.5162
CYP450 2C9 InhibitorInhibitor0.6571
CYP450 2D6 InhibitorNon-inhibitor0.9454
CYP450 2C19 InhibitorNon-inhibitor0.5647
CYP450 3A4 InhibitorNon-inhibitor0.9434
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6873
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9590
Non-inhibitor0.7356
AMES ToxicityNon AMES toxic0.7858
CarcinogensNon-carcinogens0.8353
Fish ToxicityHigh FHMT0.9669
Tetrahymena Pyriformis ToxicityHigh TPT0.9963
Honey Bee ToxicityHigh HBT0.6313
BiodegradationNot ready biodegradable0.8134
Acute Oral ToxicityII0.5380
Carcinogenicity (Three-class)Warning0.5026

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.2435LogS
Caco-2 Permeability1.0271LogPapp, cm/s
Rat Acute Toxicity2.3783LD50, mol/kg
Fish Toxicity0.5995pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.3543pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link