2-Chlorobiphenyl (Predicted)

Basic Info

FADB-China IDP1060
Molecular Name2-Chlorobiphenyl
Basis for prediction 2-Phenylphenol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7660
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.5460
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESClc1ccccc1-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+0.9891
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8639
P-glycoprotein SubstrateNon-substrate0.8147
P-glycoprotein InhibitorNon-inhibitor0.8786
Non-inhibitor0.9683
Renal Organic Cation TransporterNon-inhibitor0.8266
Distribution
Subcellular localizationMitochondria0.8869
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7864
CYP450 2D6 SubstrateNon-substrate0.8237
CYP450 3A4 SubstrateNon-substrate0.6835
CYP450 1A2 InhibitorInhibitor0.9474
CYP450 2C9 InhibitorInhibitor0.7594
CYP450 2D6 InhibitorNon-inhibitor0.9473
CYP450 2C19 InhibitorInhibitor0.8619
CYP450 3A4 InhibitorNon-inhibitor0.9253
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.8200
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9499
Non-inhibitor0.8371
AMES ToxicityNon AMES toxic0.9594
CarcinogensNon-carcinogens0.5226
Fish ToxicityHigh FHMT0.9937
Tetrahymena Pyriformis ToxicityHigh TPT0.9996
Honey Bee ToxicityHigh HBT0.6475
BiodegradationNot ready biodegradable0.9727
Acute Oral ToxicityIII0.8273
Carcinogenicity (Three-class)Non-required0.6630

ADMET -- Regression

Model Value Unit
Aqueous solubility-7.3272LogS
Caco-2 Permeability2.0325LogPapp, cm/s
Rat Acute Toxicity1.7831LD50, mol/kg
Fish Toxicity-0.3132pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.8338pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, IARC Carcinogens Group 1
PubChem LinkURL Link