Udenafil

Basic Info

FADB-China IDC0572
Substance NamePDE-5 inhibitors drugs
Substance Chinese NamePDE-5抑制剂药物
Molecular NameUdenafil
Molecular Chinese Name乌地那非
2D StructureNo image
CAS Number268203-93-6
PubChem CID135413547
FormulaC25H36N6O4S
IUPAC Name3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide
InChI KeyIYFNEFQTYQPVOC-UHFFFAOYSA-N
InChIInChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32)
Canonical SMILES

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)NCCC4CCCN4C)OCCC)C

Isomeric SMILES

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)NCCC4CCCN4C)OCCC)C

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesEnhance health care function
Molecular Synonyms
        
            Udenafil
        
            Zydena
        
            268203-93-6
        
            DA-8159
        
            Udenafil-d7
        
            DA 8159
        
            Udenafil [USAN:INN]
        
            AC1OCFJA
        
            DA8159
        
            3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-(2-(1-methylpyrrolidin-2-yl)ethyl)-4-propoxybenzenesulfonamide
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight516.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Complexity894
Monoisotopic Mass516.25187484
Exact Mass516.25187484
XLogP3
Formal Charge0
Heavy Atom Count36
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.5209
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.8316
P-glycoprotein SubstrateSubstrate0.8032
P-glycoprotein InhibitorInhibitor0.6147
Inhibitor0.7848
Renal Organic Cation TransporterNon-inhibitor0.7679
Distribution
Subcellular localizationMitochondria0.4330
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6451
CYP450 2D6 SubstrateSubstrate0.5741
CYP450 3A4 SubstrateSubstrate0.7131
CYP450 1A2 InhibitorNon-inhibitor0.8199
CYP450 2C9 InhibitorInhibitor0.6168
CYP450 2D6 InhibitorNon-inhibitor0.8926
CYP450 2C19 InhibitorNon-inhibitor0.8297
CYP450 3A4 InhibitorInhibitor0.8998
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6559
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8225
Inhibitor0.7828
AMES ToxicityNon AMES toxic0.5717
CarcinogensNon-carcinogens0.5184
Fish ToxicityHigh FHMT0.9884
Tetrahymena Pyriformis ToxicityHigh TPT0.9154
Honey Bee ToxicityLow HBT0.6907
BiodegradationNot ready biodegradable0.9072
Acute Oral ToxicityIII0.5206
Carcinogenicity (Three-class)Non-required0.5970

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.8137LogS
Caco-2 Permeability0.5647LogPapp, cm/s
Rat Acute Toxicity2.6496LD50, mol/kg
Fish Toxicity1.4460pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5248pIGC50, 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