4-Aminoazobenzene (Predicted)

Basic Info

FADB-China IDP0192
Molecular Name4-Aminoazobenzene
Basis for prediction Chrysoidine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6726
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7258
Similarity (based on MCS)0.8824
2D StructureNo image
SMILESNc1ccc(N=Nc2ccccc2)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+0.9685
Human Intestinal AbsorptionHIA+0.9952
Caco-2 PermeabilityCaco2+0.7824
P-glycoprotein SubstrateNon-substrate0.8398
P-glycoprotein InhibitorNon-inhibitor0.9285
Non-inhibitor0.9472
Renal Organic Cation TransporterNon-inhibitor0.7765
Distribution
Subcellular localizationMitochondria0.4917
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8589
CYP450 2D6 SubstrateNon-substrate0.8767
CYP450 3A4 SubstrateNon-substrate0.7542
CYP450 1A2 InhibitorInhibitor0.7621
CYP450 2C9 InhibitorInhibitor0.7661
CYP450 2D6 InhibitorNon-inhibitor0.7642
CYP450 2C19 InhibitorInhibitor0.7219
CYP450 3A4 InhibitorNon-inhibitor0.6419
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6883
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9451
Non-inhibitor0.9336
AMES ToxicityAMES toxic0.9447
CarcinogensCarcinogens 0.7764
Fish ToxicityHigh FHMT0.9436
Tetrahymena Pyriformis ToxicityHigh TPT0.9929
Honey Bee ToxicityLow HBT0.7367
BiodegradationNot ready biodegradable0.9784
Acute Oral ToxicityIII0.6819
Carcinogenicity (Three-class)Warning0.4251

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.4065LogS
Caco-2 Permeability1.7458LogPapp, cm/s
Rat Acute Toxicity2.5243LD50, mol/kg
Fish Toxicity0.7282pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.1107pIGC50, ug/L

References

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