Sulfoaildenafil

Basic Info

FADB-China IDC0578
Substance NamePDE-5 inhibitors or its analogs
Substance Chinese NamePDE-5抑制剂或类似物
Molecular NameSulfoaildenafil
Molecular Chinese NameSulfoaildenafil
2D StructureNo image
CAS Number856190-47-1
PubChem CID56841591
FormulaC23H32N6O3S2
IUPAC Name5-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidine-7-thione
InChI KeySCLUKEPFXXPARW-GASCZTMLSA-N
InChIInChI=1S/C23H32N6O3S2/c1-6-8-18-20-21(28(5)27-18)23(33)26-22(25-20)17-11-16(9-10-19(17)32-7-2)34(30,31)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,33)/t14-,15+
Canonical SMILES

CCCC1=NN(C2=C1NC(=NC2=S)C3=C(C=CC(=C3)S(=O)(=O)N4CC(NC(C4)C)C)OCC)C

Isomeric SMILES

CCCC1=NN(C2=C1NC(=NC2=S)C3=C(C=CC(=C3)S(=O)(=O)N4C[C@H](N[C@H](C4)C)C)OCC)C

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesEnhance health care function
Molecular Synonyms
        
            Thioaildenafil
        
            Sulfoaildenafil
        
            856190-47-1
        
            UNII-33DX49E09G
        
            33DX49E09G
        
            Thiomethisosildenafil
        
            SCHEMBL5450729
        
            DTXSID20234860
        
            7H-Pyrazolo(4,3-d)pyrimidine-7-thione, 5-(5-(((3R,5S)-3,5-dimethyl-1-piperazinyl)sulfonyl)-2-ethoxyphenyl)-1,6-dihydro-1-methyl-3-propyl-, rel-
        
            7H-Pyrazolo[4,3-d]pyrimidine-7-thione, 5-[5-[[(3R,5S)-3,5-dimethyl-1-piperazinyl]sulfonyl]-2-ethoxyphenyl]-1,6-dihydro-1-methyl-3-propyl-, rel-
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight504.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Complexity868
Monoisotopic Mass504.19773127
Exact Mass504.19773127
XLogP2.5
Formal Charge0
Heavy Atom Count34
Defined Atom Stereocenter Count2
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+0.7189
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.5788
P-glycoprotein SubstrateSubstrate0.7146
P-glycoprotein InhibitorInhibitor0.6023
Inhibitor0.6357
Renal Organic Cation TransporterNon-inhibitor0.6443
Distribution
Subcellular localizationMitochondria0.4329
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7698
CYP450 2D6 SubstrateNon-substrate0.5890
CYP450 3A4 SubstrateSubstrate0.6639
CYP450 1A2 InhibitorNon-inhibitor0.6512
CYP450 2C9 InhibitorInhibitor0.5000
CYP450 2D6 InhibitorNon-inhibitor0.6789
CYP450 2C19 InhibitorNon-inhibitor0.6514
CYP450 3A4 InhibitorInhibitor0.6433
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7466
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.6649
Inhibitor0.7335
AMES ToxicityNon AMES toxic0.5789
CarcinogensNon-carcinogens0.7260
Fish ToxicityHigh FHMT0.9924
Tetrahymena Pyriformis ToxicityHigh TPT0.8879
Honey Bee ToxicityLow HBT0.6168
BiodegradationNot ready biodegradable0.9006
Acute Oral ToxicityIII0.5556
Carcinogenicity (Three-class)Non-required0.5750

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.7326LogS
Caco-2 Permeability0.9934LogPapp, cm/s
Rat Acute Toxicity2.6455LD50, mol/kg
Fish Toxicity1.4640pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5258pIGC50, 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
Simultaneous analysis of 23 illegal adulterated aphrodisiac chemical ingredients in health foods and Chinese traditional patent medicines by ultrahigh performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry. 29976406
Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review