Ammonia (Predicted)

Basic Info

FADB-China IDP0247
Molecular NameAmmonia
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
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+0.9661
Human Intestinal AbsorptionHIA+0.9835
Caco-2 PermeabilityCaco2+0.7599
P-glycoprotein SubstrateNon-substrate0.8904
P-glycoprotein InhibitorNon-inhibitor0.9847
Non-inhibitor0.9874
Renal Organic Cation TransporterNon-inhibitor0.9068
Distribution
Subcellular localizationLysosome0.7461
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8500
CYP450 2D6 SubstrateNon-substrate0.8103
CYP450 3A4 SubstrateNon-substrate0.8303
CYP450 1A2 InhibitorNon-inhibitor0.9108
CYP450 2C9 InhibitorNon-inhibitor0.9240
CYP450 2D6 InhibitorNon-inhibitor0.9357
CYP450 2C19 InhibitorNon-inhibitor0.9450
CYP450 3A4 InhibitorNon-inhibitor0.9707
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8311
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9391
Non-inhibitor0.9755
AMES ToxicityNon AMES toxic0.9837
CarcinogensCarcinogens 0.6116
Fish ToxicityLow FHMT0.5819
Tetrahymena Pyriformis ToxicityLow TPT0.8472
Honey Bee ToxicityHigh HBT0.7691
BiodegradationReady biodegradable0.9292
Acute Oral ToxicityIII0.5994
Carcinogenicity (Three-class)Non-required0.5999

ADMET -- Regression

Model Value Unit
Aqueous solubility0.3591LogS
Caco-2 Permeability1.5723LogPapp, cm/s
Rat Acute Toxicity2.0168LD50, mol/kg
Fish Toxicity2.1885pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.9037pIGC50, ug/L

References

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