4-Methyl-1,1'-biphenyl (Predicted)

Basic Info

FADB-China IDP1055
Molecular Name4-Methyl-1,1'-biphenyl
Basis for prediction 2-Phenylphenol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5806
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.4967
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCc1ccc(-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+0.9715
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8872
P-glycoprotein SubstrateNon-substrate0.7492
P-glycoprotein InhibitorNon-inhibitor0.9191
Non-inhibitor0.9359
Renal Organic Cation TransporterNon-inhibitor0.8391
Distribution
Subcellular localizationMitochondria0.6556
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7290
CYP450 2D6 SubstrateNon-substrate0.9157
CYP450 3A4 SubstrateNon-substrate0.7551
CYP450 1A2 InhibitorInhibitor0.5667
CYP450 2C9 InhibitorNon-inhibitor0.8085
CYP450 2D6 InhibitorNon-inhibitor0.9610
CYP450 2C19 InhibitorNon-inhibitor0.8096
CYP450 3A4 InhibitorNon-inhibitor0.9363
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6218
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9568
Non-inhibitor0.8959
AMES ToxicityNon AMES toxic0.9509
CarcinogensCarcinogens 0.5000
Fish ToxicityHigh FHMT0.9689
Tetrahymena Pyriformis ToxicityHigh TPT0.9988
Honey Bee ToxicityHigh HBT0.6760
BiodegradationNot ready biodegradable0.8371
Acute Oral ToxicityIII0.8353
Carcinogenicity (Three-class)Warning0.3623

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.8801LogS
Caco-2 Permeability1.9388LogPapp, cm/s
Rat Acute Toxicity1.8473LD50, mol/kg
Fish Toxicity0.4976pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.5820pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link