4-Chlorobiphenyl (Predicted)

Basic Info

FADB-China IDP1062
Molecular Name4-Chlorobiphenyl
Basis for prediction 2-Phenylphenol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5806
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.5205
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESClc1ccc(-c2ccccc2)cc1
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+0.9851
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8573
P-glycoprotein SubstrateNon-substrate0.8186
P-glycoprotein InhibitorNon-inhibitor0.9464
Non-inhibitor0.9572
Renal Organic Cation TransporterNon-inhibitor0.8283
Distribution
Subcellular localizationMitochondria0.8051
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7996
CYP450 2D6 SubstrateNon-substrate0.8332
CYP450 3A4 SubstrateNon-substrate0.6988
CYP450 1A2 InhibitorInhibitor0.8521
CYP450 2C9 InhibitorNon-inhibitor0.5682
CYP450 2D6 InhibitorNon-inhibitor0.9495
CYP450 2C19 InhibitorInhibitor0.7405
CYP450 3A4 InhibitorNon-inhibitor0.9357
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6961
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9484
Non-inhibitor0.8566
AMES ToxicityNon AMES toxic0.8578
CarcinogensCarcinogens 0.5281
Fish ToxicityHigh FHMT0.9910
Tetrahymena Pyriformis ToxicityHigh TPT0.9997
Honey Bee ToxicityHigh HBT0.7176
BiodegradationNot ready biodegradable0.9590
Acute Oral ToxicityIII0.7168
Carcinogenicity (Three-class)Non-required0.6104

ADMET -- Regression

Model Value Unit
Aqueous solubility-6.0561LogS
Caco-2 Permeability1.9775LogPapp, cm/s
Rat Acute Toxicity2.1140LD50, mol/kg
Fish Toxicity0.1017pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.4548pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, ToxCast & Tox21 Chemicals, IARC Carcinogens Group 1
PubChem LinkURL Link