O-Aminobiphenyl (Predicted)

Basic Info

FADB-China IDP1072
Molecular NameO-Aminobiphenyl
Basis for prediction 2-Phenylphenol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7660
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.5212
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESNc1ccccc1-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+0.9694
Human Intestinal AbsorptionHIA+0.9959
Caco-2 PermeabilityCaco2+0.8470
P-glycoprotein SubstrateNon-substrate0.8679
P-glycoprotein InhibitorNon-inhibitor0.8728
Non-inhibitor0.9247
Renal Organic Cation TransporterNon-inhibitor0.8491
Distribution
Subcellular localizationLysosome0.4438
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8147
CYP450 2D6 SubstrateNon-substrate0.9024
CYP450 3A4 SubstrateNon-substrate0.7466
CYP450 1A2 InhibitorInhibitor0.8919
CYP450 2C9 InhibitorInhibitor0.7959
CYP450 2D6 InhibitorNon-inhibitor0.9252
CYP450 2C19 InhibitorInhibitor0.8894
CYP450 3A4 InhibitorNon-inhibitor0.8890
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.8668
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9758
Non-inhibitor0.7920
AMES ToxicityAMES toxic0.9107
CarcinogensCarcinogens 0.5275
Fish ToxicityHigh FHMT0.9505
Tetrahymena Pyriformis ToxicityHigh TPT0.9620
Honey Bee ToxicityLow HBT0.7340
BiodegradationNot ready biodegradable0.8950
Acute Oral ToxicityIII0.8813
Carcinogenicity (Three-class)Non-required0.6093

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3358LogS
Caco-2 Permeability1.7741LogPapp, cm/s
Rat Acute Toxicity2.1143LD50, mol/kg
Fish Toxicity0.7455pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6118pIGC50, ug/L

References

TitleData Sources
Source OECD HPV Chemicals, ToxCast & Tox21 Chemicals
PubChem LinkURL Link