2'-Chloro-Biphenyl-2,3-Diol (Predicted)

Basic Info

FADB-China IDP1058
Molecular Name2'-Chloro-Biphenyl-2,3-Diol
Basis for prediction 2-Phenylphenol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5200
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6238
Similarity (based on MCS)0.8667
2D StructureNo image
SMILESOc1cccc(-c2ccccc2Cl)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+0.7743
Human Intestinal AbsorptionHIA+0.9950
Caco-2 PermeabilityCaco2+0.7866
P-glycoprotein SubstrateNon-substrate0.6984
P-glycoprotein InhibitorNon-inhibitor0.9468
Non-inhibitor0.9555
Renal Organic Cation TransporterNon-inhibitor0.8937
Distribution
Subcellular localizationMitochondria0.8705
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7918
CYP450 2D6 SubstrateNon-substrate0.8828
CYP450 3A4 SubstrateNon-substrate0.6225
CYP450 1A2 InhibitorInhibitor0.8026
CYP450 2C9 InhibitorInhibitor0.8196
CYP450 2D6 InhibitorNon-inhibitor0.8743
CYP450 2C19 InhibitorInhibitor0.6554
CYP450 3A4 InhibitorNon-inhibitor0.9158
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7321
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9439
Non-inhibitor0.7426
AMES ToxicityNon AMES toxic0.9415
CarcinogensNon-carcinogens0.7793
Fish ToxicityHigh FHMT0.9907
Tetrahymena Pyriformis ToxicityHigh TPT0.9993
Honey Bee ToxicityHigh HBT0.6242
BiodegradationNot ready biodegradable0.9784
Acute Oral ToxicityII0.7404
Carcinogenicity (Three-class)Non-required0.5151

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.0603LogS
Caco-2 Permeability1.1554LogPapp, cm/s
Rat Acute Toxicity2.6414LD50, mol/kg
Fish Toxicity-0.2964pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.7602pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link