Ammonia nitrogen (Predicted)

Basic Info

FADB-China IDP0314
Molecular NameAmmonia nitrogen
Basis for prediction Sulphur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.0000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)None
2D StructureNo image
SMILESN.N
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+0.9384
Human Intestinal AbsorptionHIA+0.9419
Caco-2 PermeabilityCaco2+0.6054
P-glycoprotein SubstrateNon-substrate0.8329
P-glycoprotein InhibitorNon-inhibitor0.9832
Non-inhibitor0.9803
Renal Organic Cation TransporterNon-inhibitor0.9136
Distribution
Subcellular localizationLysosome0.5401
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8631
CYP450 2D6 SubstrateNon-substrate0.8156
CYP450 3A4 SubstrateNon-substrate0.8533
CYP450 1A2 InhibitorNon-inhibitor0.9454
CYP450 2C9 InhibitorNon-inhibitor0.8691
CYP450 2D6 InhibitorNon-inhibitor0.9688
CYP450 2C19 InhibitorNon-inhibitor0.9565
CYP450 3A4 InhibitorNon-inhibitor0.9400
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7458
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9623
Non-inhibitor0.9707
AMES ToxicityNon AMES toxic0.9372
CarcinogensCarcinogens 0.6532
Fish ToxicityLow FHMT0.6323
Tetrahymena Pyriformis ToxicityLow TPT0.8415
Honey Bee ToxicityHigh HBT0.6508
BiodegradationReady biodegradable0.7024
Acute Oral ToxicityII0.4270
Carcinogenicity (Three-class)Non-required0.6654

ADMET -- Regression

Model Value Unit
Aqueous solubility0.4510LogS
Caco-2 Permeability1.3304LogPapp, cm/s
Rat Acute Toxicity2.1009LD50, mol/kg
Fish Toxicity2.3913pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6792pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link