2-Monobromobiphenyl (Predicted)

Basic Info

FADB-China IDP1066
Molecular Name2-Monobromobiphenyl
Basis for prediction 2-Phenylphenol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7660
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.4852
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESBrc1ccccc1-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+0.9876
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8432
P-glycoprotein SubstrateNon-substrate0.8063
P-glycoprotein InhibitorNon-inhibitor0.8269
Non-inhibitor0.9466
Renal Organic Cation TransporterNon-inhibitor0.8231
Distribution
Subcellular localizationMitochondria0.8165
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8204
CYP450 2D6 SubstrateNon-substrate0.8148
CYP450 3A4 SubstrateNon-substrate0.7207
CYP450 1A2 InhibitorInhibitor0.9358
CYP450 2C9 InhibitorInhibitor0.8267
CYP450 2D6 InhibitorNon-inhibitor0.9529
CYP450 2C19 InhibitorInhibitor0.7960
CYP450 3A4 InhibitorNon-inhibitor0.9115
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.8335
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9672
Non-inhibitor0.8191
AMES ToxicityNon AMES toxic0.9711
CarcinogensNon-carcinogens0.5950
Fish ToxicityHigh FHMT0.9930
Tetrahymena Pyriformis ToxicityHigh TPT0.9999
Honey Bee ToxicityHigh HBT0.6482
BiodegradationNot ready biodegradable0.9751
Acute Oral ToxicityIII0.5283
Carcinogenicity (Three-class)Non-required0.5239

ADMET -- Regression

Model Value Unit
Aqueous solubility-6.6786LogS
Caco-2 Permeability2.0064LogPapp, cm/s
Rat Acute Toxicity1.7491LD50, mol/kg
Fish Toxicity-0.2199pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.6840pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link