Ammonium hydroxide (Predicted)

Basic Info

FADB-China IDP0419
Molecular NameAmmonium hydroxide
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.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+0.9203
Human Intestinal AbsorptionHIA+0.9057
Caco-2 PermeabilityCaco2+0.6082
P-glycoprotein SubstrateNon-substrate0.8451
P-glycoprotein InhibitorNon-inhibitor0.9888
Non-inhibitor0.9753
Renal Organic Cation TransporterNon-inhibitor0.9258
Distribution
Subcellular localizationLysosome0.6197
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8413
CYP450 2D6 SubstrateNon-substrate0.8898
CYP450 3A4 SubstrateNon-substrate0.8468
CYP450 1A2 InhibitorNon-inhibitor0.9322
CYP450 2C9 InhibitorNon-inhibitor0.9140
CYP450 2D6 InhibitorNon-inhibitor0.9601
CYP450 2C19 InhibitorNon-inhibitor0.9525
CYP450 3A4 InhibitorNon-inhibitor0.9706
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9032
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9306
Non-inhibitor0.9675
AMES ToxicityNon AMES toxic0.8985
CarcinogensCarcinogens 0.6241
Fish ToxicityLow FHMT0.8492
Tetrahymena Pyriformis ToxicityLow TPT0.8571
Honey Bee ToxicityHigh HBT0.6795
BiodegradationReady biodegradable0.8267
Acute Oral ToxicityII0.4615
Carcinogenicity (Three-class)Non-required0.7416

ADMET -- Regression

Model Value Unit
Aqueous solubility1.7837LogS
Caco-2 Permeability1.1384LogPapp, cm/s
Rat Acute Toxicity1.8375LD50, mol/kg
Fish Toxicity2.8382pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.0589pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link