Sulfosildenafil

Basic Info

FADB-China IDC0586
Substance NamePDE-5 inhibitors or its analogs
Substance Chinese NamePDE-5抑制剂或类似物
Molecular NameSulfosildenafil
Molecular Chinese Name硫基西地那非
2D StructureNo image
CAS Number479073-79-5
PubChem CID10228242
FormulaC22H30N6O3S2
IUPAC Name5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidine-7-thione
InChI KeyLJUBVCQVNMLSTQ-UHFFFAOYSA-N
InChIInChI=1S/C22H30N6O3S2/c1-5-7-17-19-20(27(4)25-17)22(32)24-21(23-19)16-14-15(8-9-18(16)31-6-2)33(29,30)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,32)
Canonical SMILES

CCCC1=NN(C2=C1NC(=NC2=S)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C

Isomeric SMILES

CCCC1=NN(C2=C1NC(=NC2=S)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesEnhance health care function
Molecular Synonyms
        
            Thiosildenafil
        
            479073-79-5
        
            UNII-HRL3FWK7XV
        
            HRL3FWK7XV
        
            5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidine-7-thione
        
            SCHEMBL6716511
        
            CTK8E7608
        
            DTXSID30197336
        
            ZINC38403603
        
            AKOS030254601
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight490.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Complexity840
Monoisotopic Mass490.1820812
Exact Mass490.1820812
XLogP2.1
Formal Charge0
Heavy Atom Count33
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.8788
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.5478
P-glycoprotein SubstrateSubstrate0.7377
P-glycoprotein InhibitorInhibitor0.6425
Inhibitor0.6884
Renal Organic Cation TransporterNon-inhibitor0.5199
Distribution
Subcellular localizationMitochondria0.4039
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7888
CYP450 2D6 SubstrateSubstrate0.6144
CYP450 3A4 SubstrateSubstrate0.6870
CYP450 1A2 InhibitorNon-inhibitor0.7517
CYP450 2C9 InhibitorInhibitor0.5698
CYP450 2D6 InhibitorNon-inhibitor0.5709
CYP450 2C19 InhibitorNon-inhibitor0.8086
CYP450 3A4 InhibitorInhibitor0.6380
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5815
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.5446
Inhibitor0.7798
AMES ToxicityNon AMES toxic0.5670
CarcinogensNon-carcinogens0.7115
Fish ToxicityHigh FHMT0.9964
Tetrahymena Pyriformis ToxicityHigh TPT0.8900
Honey Bee ToxicityLow HBT0.6161
BiodegradationNot ready biodegradable0.8889
Acute Oral ToxicityIII0.5630
Carcinogenicity (Three-class)Non-required0.5876

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.8590LogS
Caco-2 Permeability1.1581LogPapp, cm/s
Rat Acute Toxicity2.6771LD50, mol/kg
Fish Toxicity1.4112pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5565pIGC50, ug/L

Related Foods

FADB-China ID F0142
Food Image No Pictures
Food Name Plant food supplements
Food Chinese Name 植物食品补充剂
Food Type Processed food
References Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review

References

TitleDOI/PubMed/ISSN
Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review