Nitrogen dioxide (Predicted)

Basic Info

FADB-China IDP1491
Molecular NameNitrogen dioxide
Basis for prediction Nitrite
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)1.0000
2D StructureNo image
SMILES[O]N=O
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+0.9623
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.5499
P-glycoprotein SubstrateNon-substrate0.9016
P-glycoprotein InhibitorNon-inhibitor0.9371
Non-inhibitor0.9912
Renal Organic Cation TransporterNon-inhibitor0.9160
Distribution
Subcellular localizationMitochondria0.5613
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8679
CYP450 2D6 SubstrateNon-substrate0.8801
CYP450 3A4 SubstrateNon-substrate0.7173
CYP450 1A2 InhibitorNon-inhibitor0.7189
CYP450 2C9 InhibitorNon-inhibitor0.9289
CYP450 2D6 InhibitorNon-inhibitor0.8908
CYP450 2C19 InhibitorNon-inhibitor0.8499
CYP450 3A4 InhibitorNon-inhibitor0.9831
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9125
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7834
Non-inhibitor0.9729
AMES ToxicityAMES toxic0.6901
CarcinogensCarcinogens 0.7654
Fish ToxicityLow FHMT0.9178
Tetrahymena Pyriformis ToxicityLow TPT0.5812
Honey Bee ToxicityHigh HBT0.7743
BiodegradationReady biodegradable0.9541
Acute Oral ToxicityII0.6926
Carcinogenicity (Three-class)Warning0.4606

ADMET -- Regression

Model Value Unit
Aqueous solubility0.1405LogS
Caco-2 Permeability1.4296LogPapp, cm/s
Rat Acute Toxicity2.5474LD50, mol/kg
Fish Toxicity1.8308pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6653pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals, T3DB, OSHA Hazardous Chemicals
PubChem LinkURL Link