3-Aminobiphenyl (Predicted)

Basic Info

FADB-China IDP1069
Molecular Name3-Aminobiphenyl
Basis for prediction 2-Phenylphenol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5957
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.5250
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESNc1cccc(-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+0.9601
Human Intestinal AbsorptionHIA+0.9962
Caco-2 PermeabilityCaco2+0.8513
P-glycoprotein SubstrateNon-substrate0.8706
P-glycoprotein InhibitorNon-inhibitor0.9561
Non-inhibitor0.9153
Renal Organic Cation TransporterNon-inhibitor0.8485
Distribution
Subcellular localizationLysosome0.6595
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8260
CYP450 2D6 SubstrateNon-substrate0.9140
CYP450 3A4 SubstrateNon-substrate0.7622
CYP450 1A2 InhibitorInhibitor0.7969
CYP450 2C9 InhibitorInhibitor0.5990
CYP450 2D6 InhibitorNon-inhibitor0.8415
CYP450 2C19 InhibitorInhibitor0.8637
CYP450 3A4 InhibitorNon-inhibitor0.8657
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7562
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9753
Non-inhibitor0.8422
AMES ToxicityAMES toxic0.9107
CarcinogensCarcinogens 0.5719
Fish ToxicityHigh FHMT0.9348
Tetrahymena Pyriformis ToxicityHigh TPT0.9880
Honey Bee ToxicityLow HBT0.6652
BiodegradationNot ready biodegradable0.8880
Acute Oral ToxicityIII0.8418
Carcinogenicity (Three-class)Danger0.4316

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0713LogS
Caco-2 Permeability1.7222LogPapp, cm/s
Rat Acute Toxicity2.4979LD50, mol/kg
Fish Toxicity0.8393pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8865pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link