Lodenafil carbonate

Basic Info

FADB-China IDC0574
Substance NamePDE-5 inhibitors drugs
Substance Chinese NamePDE-5抑制剂药物
Molecular NameLodenafil carbonate
Molecular Chinese NameLodenafil碳酸盐
2D StructureNo image
CAS Number398507-55-6
PubChem CID135431100
FormulaC47H62N12O11S2
IUPAC NameBis[2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]ethyl] carbonate
InChI KeyMVYUCRDXZXLFSB-UHFFFAOYSA-N
InChIInChI=1S/C47H62N12O11S2/c1-7-11-35-39-41(54(5)52-35)45(60)50-43(48-39)33-29-31(13-15-37(33)67-9-3)71(63,64)58-21-17-56(18-22-58)25-27-69-47(62)70-28-26-57-19-23-59(24-20-57)72(65,66)32-14-16-38(68-10-4)34(30-32)44-49-40-36(12-8-2)53-55(6)42(40)46(61)51-44/h13-16,29-30H,7-12,17-28H2,1-6H3,(H,48,50,60)(H,49,51,61)
Canonical SMILES

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCOC(=O)OCCN5CCN(CC5)S(=O)(=O)C6=CC(=C(C=C6)OCC)C7=NC8=C(C(=O)N7)N(N=C8CCC)C)OCC)C

Isomeric SMILES

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCOC(=O)OCCN5CCN(CC5)S(=O)(=O)C6=CC(=C(C=C6)OCC)C7=NC8=C(C(=O)N7)N(N=C8CCC)C)OCC)C

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesEnhance health care function
Molecular Synonyms
        
            Lodenafil carbonate
        
            398507-55-6
        
            UNII-29X84F932D
        
            29X84F932D
        
            Lodenafil carbonate [INN]
        
            Helleva
        
            CRIS-031
        
            SCHEMBL5008159
        
            SCHEMBL18074278
        
            DTXSID70192906
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight1035.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count19
Rotatable Bond Count22
Complexity2020
Monoisotopic Mass1034.41024322
Exact Mass1034.41024322
XLogP3
Formal Charge0
Heavy Atom Count72
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-0.6466
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.5778
P-glycoprotein SubstrateSubstrate0.7164
P-glycoprotein InhibitorInhibitor0.6536
Inhibitor0.6624
Renal Organic Cation TransporterNon-inhibitor0.7223
Distribution
Subcellular localizationMitochondria0.4671
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7321
CYP450 2D6 SubstrateSubstrate0.5080
CYP450 3A4 SubstrateSubstrate0.6813
CYP450 1A2 InhibitorNon-inhibitor0.7704
CYP450 2C9 InhibitorInhibitor0.6609
CYP450 2D6 InhibitorNon-inhibitor0.8971
CYP450 2C19 InhibitorNon-inhibitor0.6922
CYP450 3A4 InhibitorInhibitor0.7598
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6940
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8548
Inhibitor0.7508
AMES ToxicityNon AMES toxic0.5785
CarcinogensNon-carcinogens0.6323
Fish ToxicityHigh FHMT0.9742
Tetrahymena Pyriformis ToxicityHigh TPT0.8727
Honey Bee ToxicityLow HBT0.7045
BiodegradationNot ready biodegradable0.8988
Acute Oral ToxicityIII0.5191
Carcinogenicity (Three-class)Non-required0.5928

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.8849LogS
Caco-2 Permeability0.7292LogPapp, cm/s
Rat Acute Toxicity2.7167LD50, mol/kg
Fish Toxicity1.4355pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5249pIGC50, ug/L

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FADB-China ID F0142
Food Image No Pictures
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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