Ammonium hydrogen sulphide (Predicted)

Basic Info

FADB-China IDP0412
Molecular NameAmmonium hydrogen sulphide
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.S
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+0.9379
Human Intestinal AbsorptionHIA+0.9848
Caco-2 PermeabilityCaco2+0.6363
P-glycoprotein SubstrateNon-substrate0.8744
P-glycoprotein InhibitorNon-inhibitor0.9827
Non-inhibitor0.9864
Renal Organic Cation TransporterNon-inhibitor0.9215
Distribution
Subcellular localizationLysosome0.7163
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8630
CYP450 2D6 SubstrateNon-substrate0.8177
CYP450 3A4 SubstrateNon-substrate0.8359
CYP450 1A2 InhibitorNon-inhibitor0.8817
CYP450 2C9 InhibitorNon-inhibitor0.8047
CYP450 2D6 InhibitorNon-inhibitor0.9388
CYP450 2C19 InhibitorNon-inhibitor0.9009
CYP450 3A4 InhibitorNon-inhibitor0.9625
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6464
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9573
Non-inhibitor0.9635
AMES ToxicityNon AMES toxic0.9385
CarcinogensCarcinogens 0.5973
Fish ToxicityHigh FHMT0.6239
Tetrahymena Pyriformis ToxicityLow TPT0.8383
Honey Bee ToxicityHigh HBT0.7765
BiodegradationNot ready biodegradable0.6407
Acute Oral ToxicityIII0.4913
Carcinogenicity (Three-class)Non-required0.6574

ADMET -- Regression

Model Value Unit
Aqueous solubility0.7334LogS
Caco-2 Permeability1.4200LogPapp, cm/s
Rat Acute Toxicity2.1600LD50, mol/kg
Fish Toxicity2.4625pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.3418pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link