Selenium hexasulfide (Predicted)

Basic Info

FADB-China IDP0690
Molecular NameSelenium hexasulfide
Basis for prediction Sulphur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)None
2D StructureNo image
SMILES[S].[Se]
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+0.9471
Human Intestinal AbsorptionHIA+0.9851
Caco-2 PermeabilityCaco2+0.6277
P-glycoprotein SubstrateNon-substrate0.8637
P-glycoprotein InhibitorNon-inhibitor0.9768
Non-inhibitor0.9853
Renal Organic Cation TransporterNon-inhibitor0.9244
Distribution
Subcellular localizationLysosome0.5574
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8599
CYP450 2D6 SubstrateNon-substrate0.8326
CYP450 3A4 SubstrateNon-substrate0.8207
CYP450 1A2 InhibitorNon-inhibitor0.8542
CYP450 2C9 InhibitorNon-inhibitor0.8131
CYP450 2D6 InhibitorNon-inhibitor0.9652
CYP450 2C19 InhibitorNon-inhibitor0.9151
CYP450 3A4 InhibitorNon-inhibitor0.9809
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7083
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9697
Non-inhibitor0.9629
AMES ToxicityNon AMES toxic0.9031
CarcinogensCarcinogens 0.6481
Fish ToxicityHigh FHMT0.5903
Tetrahymena Pyriformis ToxicityLow TPT0.6659
Honey Bee ToxicityHigh HBT0.8242
BiodegradationNot ready biodegradable0.9148
Acute Oral ToxicityIII0.5220
Carcinogenicity (Three-class)Non-required0.5395

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.7107LogS
Caco-2 Permeability1.4526LogPapp, cm/s
Rat Acute Toxicity2.1839LD50, mol/kg
Fish Toxicity1.8808pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1065pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link