Ammonium chloride (Predicted)

Basic Info

FADB-China IDP0403
Molecular NameAmmonium chloride
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
SMILESCl.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+0.9491
Human Intestinal AbsorptionHIA+0.9913
Caco-2 PermeabilityCaco2+0.6548
P-glycoprotein SubstrateNon-substrate0.8827
P-glycoprotein InhibitorNon-inhibitor0.9875
Non-inhibitor0.9801
Renal Organic Cation TransporterNon-inhibitor0.9122
Distribution
Subcellular localizationLysosome0.6540
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8334
CYP450 2D6 SubstrateNon-substrate0.7345
CYP450 3A4 SubstrateNon-substrate0.7829
CYP450 1A2 InhibitorNon-inhibitor0.8291
CYP450 2C9 InhibitorNon-inhibitor0.8218
CYP450 2D6 InhibitorNon-inhibitor0.9302
CYP450 2C19 InhibitorNon-inhibitor0.8487
CYP450 3A4 InhibitorNon-inhibitor0.9278
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7755
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9438
Non-inhibitor0.9577
AMES ToxicityNon AMES toxic0.5910
CarcinogensCarcinogens 0.7623
Fish ToxicityHigh FHMT0.5276
Tetrahymena Pyriformis ToxicityLow TPT0.6619
Honey Bee ToxicityHigh HBT0.7362
BiodegradationReady biodegradable0.5612
Acute Oral ToxicityIII0.6134
Carcinogenicity (Three-class)Non-required0.6642

ADMET -- Regression

Model Value Unit
Aqueous solubility0.1650LogS
Caco-2 Permeability1.3625LogPapp, cm/s
Rat Acute Toxicity2.0018LD50, mol/kg
Fish Toxicity1.7679pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1707pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link