1,3-Benzenediamine, 4,4'-[1,3-phenylenebis(azo)]bis-, diacetate (Predicted)

Basic Info

FADB-China IDP0191
Molecular Name1,3-Benzenediamine, 4,4'-[1,3-phenylenebis(azo)]bis-, diacetate
Basis for prediction Chrysoidine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5444
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8611
Similarity (based on MCS)0.4571
2D StructureNo image
SMILESCC(=O)O.CC(=O)O.Nc1ccc(N=Nc2cccc(N=Nc3ccc(N)cc3N)c2)c(N)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-0.5835
Human Intestinal AbsorptionHIA+0.8121
Caco-2 PermeabilityCaco2+0.5050
P-glycoprotein SubstrateNon-substrate0.6254
P-glycoprotein InhibitorNon-inhibitor0.8523
Non-inhibitor0.9544
Renal Organic Cation TransporterNon-inhibitor0.9328
Distribution
Subcellular localizationMitochondria0.8458
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7857
CYP450 2D6 SubstrateNon-substrate0.8762
CYP450 3A4 SubstrateNon-substrate0.6954
CYP450 1A2 InhibitorNon-inhibitor0.6370
CYP450 2C9 InhibitorNon-inhibitor0.7313
CYP450 2D6 InhibitorNon-inhibitor0.9404
CYP450 2C19 InhibitorNon-inhibitor0.8597
CYP450 3A4 InhibitorNon-inhibitor0.8138
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8838
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9869
Non-inhibitor0.9324
AMES ToxicityAMES toxic0.7052
CarcinogensCarcinogens 0.7171
Fish ToxicityHigh FHMT0.9830
Tetrahymena Pyriformis ToxicityHigh TPT0.9214
Honey Bee ToxicityLow HBT0.8646
BiodegradationNot ready biodegradable0.9925
Acute Oral ToxicityIII0.5323
Carcinogenicity (Three-class)Non-required0.5232

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3387LogS
Caco-2 Permeability0.5445LogPapp, cm/s
Rat Acute Toxicity2.0491LD50, mol/kg
Fish Toxicity1.2329pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5375pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals
PubChem LinkURL Link