3-Monobromobiphenyl (Predicted)

Basic Info

FADB-China IDP1067
Molecular Name3-Monobromobiphenyl
Basis for prediction 2-Phenylphenol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5957
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.4969
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESBrc1cccc(-c2ccccc2)c1
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+0.9832
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8394
P-glycoprotein SubstrateNon-substrate0.8101
P-glycoprotein InhibitorNon-inhibitor0.9219
Non-inhibitor0.9311
Renal Organic Cation TransporterNon-inhibitor0.8241
Distribution
Subcellular localizationMitochondria0.6948
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8318
CYP450 2D6 SubstrateNon-substrate0.8203
CYP450 3A4 SubstrateNon-substrate0.7352
CYP450 1A2 InhibitorInhibitor0.8531
CYP450 2C9 InhibitorInhibitor0.5518
CYP450 2D6 InhibitorNon-inhibitor0.9529
CYP450 2C19 InhibitorInhibitor0.6241
CYP450 3A4 InhibitorNon-inhibitor0.9172
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6942
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9663
Non-inhibitor0.8452
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.5485
Fish ToxicityHigh FHMT0.9900
Tetrahymena Pyriformis ToxicityHigh TPT1.0000
Honey Bee ToxicityHigh HBT0.7101
BiodegradationNot ready biodegradable0.9666
Acute Oral ToxicityIII0.7103
Carcinogenicity (Three-class)Non-required0.4547

ADMET -- Regression

Model Value Unit
Aqueous solubility-5.8150LogS
Caco-2 Permeability1.9647LogPapp, cm/s
Rat Acute Toxicity1.9488LD50, mol/kg
Fish Toxicity0.0437pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.6465pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals, IARC Carcinogens Group 2A, T3DB, ToxCast & Tox21 Chemicals
PubChem LinkURL Link