4,4'-Methylenebis(N,N-dimethyl)benzenamine (Predicted)

Basic Info

FADB-China IDP0163
Molecular Name4,4'-Methylenebis(N,N-dimethyl)benzenamine
Basis for prediction Auramine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6984
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8012
Similarity (based on MCS)0.9500
2D StructureNo image
SMILESCN(C)c1ccc(Cc2ccc(N(C)C)cc2)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+0.9545
Human Intestinal AbsorptionHIA+0.9233
Caco-2 PermeabilityCaco2+0.8065
P-glycoprotein SubstrateNon-substrate0.7139
P-glycoprotein InhibitorNon-inhibitor0.7872
Non-inhibitor0.7511
Renal Organic Cation TransporterNon-inhibitor0.7118
Distribution
Subcellular localizationMitochondria0.8399
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7253
CYP450 2D6 SubstrateNon-substrate0.6877
CYP450 3A4 SubstrateNon-substrate0.5147
CYP450 1A2 InhibitorNon-inhibitor0.6020
CYP450 2C9 InhibitorNon-inhibitor0.8440
CYP450 2D6 InhibitorNon-inhibitor0.7154
CYP450 2C19 InhibitorInhibitor0.5349
CYP450 3A4 InhibitorNon-inhibitor0.7680
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.8285
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9254
Non-inhibitor0.6312
AMES ToxicityAMES toxic0.7260
CarcinogensCarcinogens 0.7126
Fish ToxicityHigh FHMT0.9322
Tetrahymena Pyriformis ToxicityHigh TPT0.9643
Honey Bee ToxicityLow HBT0.7063
BiodegradationNot ready biodegradable0.9970
Acute Oral ToxicityIII0.8068
Carcinogenicity (Three-class)Warning0.5563

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.6014LogS
Caco-2 Permeability1.8007LogPapp, cm/s
Rat Acute Toxicity2.5184LD50, mol/kg
Fish Toxicity0.6325pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.4025pIGC50, ug/L

References

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