Nitrite (Predicted)

Basic Info

FADB-China IDP0051
Molecular NameNitrite
Basis for prediction Potassium nitrite
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8571
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.7500
2D StructureNo image
SMILESO=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+0.9592
Human Intestinal AbsorptionHIA+0.9775
Caco-2 PermeabilityCaco2+0.5356
P-glycoprotein SubstrateNon-substrate0.9033
P-glycoprotein InhibitorNon-inhibitor0.9565
Non-inhibitor0.9910
Renal Organic Cation TransporterNon-inhibitor0.9224
Distribution
Subcellular localizationMitochondria0.5816
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8679
CYP450 2D6 SubstrateNon-substrate0.8723
CYP450 3A4 SubstrateNon-substrate0.7124
CYP450 1A2 InhibitorNon-inhibitor0.6971
CYP450 2C9 InhibitorNon-inhibitor0.9230
CYP450 2D6 InhibitorNon-inhibitor0.8861
CYP450 2C19 InhibitorNon-inhibitor0.8439
CYP450 3A4 InhibitorNon-inhibitor0.9830
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9225
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7520
Non-inhibitor0.9688
AMES ToxicityAMES toxic0.5861
CarcinogensCarcinogens 0.7376
Fish ToxicityLow FHMT0.9126
Tetrahymena Pyriformis ToxicityLow TPT0.6610
Honey Bee ToxicityHigh HBT0.7523
BiodegradationReady biodegradable0.9864
Acute Oral ToxicityII0.6511
Carcinogenicity (Three-class)Non-required0.4885

ADMET -- Regression

Model Value Unit
Aqueous solubility0.0239LogS
Caco-2 Permeability1.3815LogPapp, cm/s
Rat Acute Toxicity2.5659LD50, mol/kg
Fish Toxicity1.8411pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6737pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link