Tin(II) sulfide (Predicted)

Basic Info

FADB-China IDP0657
Molecular NameTin(II) sulfide
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
SMILES[S-2].[Sn]
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+0.9709
Human Intestinal AbsorptionHIA+0.9065
Caco-2 PermeabilityCaco2+0.6771
P-glycoprotein SubstrateNon-substrate0.8970
P-glycoprotein InhibitorNon-inhibitor0.9838
Non-inhibitor0.9899
Renal Organic Cation TransporterNon-inhibitor0.9272
Distribution
Subcellular localizationLysosome0.5639
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8443
CYP450 2D6 SubstrateNon-substrate0.8270
CYP450 3A4 SubstrateNon-substrate0.8128
CYP450 1A2 InhibitorNon-inhibitor0.8473
CYP450 2C9 InhibitorNon-inhibitor0.8524
CYP450 2D6 InhibitorNon-inhibitor0.9427
CYP450 2C19 InhibitorNon-inhibitor0.9051
CYP450 3A4 InhibitorNon-inhibitor0.9769
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8128
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9569
Non-inhibitor0.9685
AMES ToxicityNon AMES toxic0.9377
CarcinogensCarcinogens 0.6114
Fish ToxicityHigh FHMT0.6159
Tetrahymena Pyriformis ToxicityLow TPT0.6546
Honey Bee ToxicityHigh HBT0.8375
BiodegradationNot ready biodegradable0.5618
Acute Oral ToxicityIII0.5797
Carcinogenicity (Three-class)Non-required0.5270

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.1434LogS
Caco-2 Permeability1.5902LogPapp, cm/s
Rat Acute Toxicity2.2604LD50, mol/kg
Fish Toxicity1.5815pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1967pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link