NITROUS ACID (Predicted)

Basic Info

FADB-China IDP1492
Molecular NameNITROUS ACID
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
SMILESO=NO
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+0.9802
Caco-2 PermeabilityCaco2+0.5000
P-glycoprotein SubstrateNon-substrate0.9059
P-glycoprotein InhibitorNon-inhibitor0.9509
Non-inhibitor0.9930
Renal Organic Cation TransporterNon-inhibitor0.9241
Distribution
Subcellular localizationMitochondria0.5910
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8413
CYP450 2D6 SubstrateNon-substrate0.8802
CYP450 3A4 SubstrateNon-substrate0.7274
CYP450 1A2 InhibitorNon-inhibitor0.7559
CYP450 2C9 InhibitorNon-inhibitor0.9320
CYP450 2D6 InhibitorNon-inhibitor0.8448
CYP450 2C19 InhibitorNon-inhibitor0.8067
CYP450 3A4 InhibitorNon-inhibitor0.9656
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9346
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7749
Non-inhibitor0.9637
AMES ToxicityAMES toxic0.5803
CarcinogensCarcinogens 0.7805
Fish ToxicityLow FHMT0.9405
Tetrahymena Pyriformis ToxicityLow TPT0.7193
Honey Bee ToxicityHigh HBT0.7274
BiodegradationReady biodegradable0.9049
Acute Oral ToxicityII0.6734
Carcinogenicity (Three-class)Non-required0.5009

ADMET -- Regression

Model Value Unit
Aqueous solubility0.2378LogS
Caco-2 Permeability1.1210LogPapp, cm/s
Rat Acute Toxicity2.4783LD50, mol/kg
Fish Toxicity2.0393pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.9848pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link