Desmethyl carbodenafil

Basic Info

FADB-China IDC0585
Substance NamePDE-5 inhibitors or its analogs
Substance Chinese NamePDE-5抑制剂或类似物
Molecular NameDesmethyl carbodenafil
Molecular Chinese Name去甲基卡巴那非
2D StructureNo image
CAS Number147676-79-7
PubChem CID135430839
FormulaC23H30N6O3
IUPAC Name5-[2-ethoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
InChI KeyRIFGMSHSTNMHMS-UHFFFAOYSA-N
InChIInChI=1S/C23H30N6O3/c1-5-7-17-19-20(28(4)26-17)22(30)25-21(24-19)16-14-15(8-9-18(16)32-6-2)23(31)29-12-10-27(3)11-13-29/h8-9,14H,5-7,10-13H2,1-4H3,(H,24,25,30)
Canonical SMILES

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)C(=O)N4CCN(CC4)C)OCC)C

Isomeric SMILES

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)C(=O)N4CCN(CC4)C)OCC)C

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesEnhance health care function
Molecular Synonyms
        
            UNII-0JB0I959JI
        
            0JB0I959JI
        
            Desmethylcarbodenafil
        
            Desmethyl Carbodenafil
        
            SCHEMBL145682
        
            RIFGMSHSTNMHMS-UHFFFAOYSA-N
        
            147676-79-7
        
            7H-Pyrazolo(4,3-d)pyrimidin-7-one, 5-(2-ethoxy-5-((4-methyl-1-piperazinyl)carbonyl)phenyl)-1,6-dihydro-1-methyl-3-propyl
        
            5-[2-Ethoxy-5-(4-methylpiperazinylcarbonyl)phenyl]-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]-pyrimidin-7-one
        
            5-[2-Ethoxy-5-(4-methylpiperazinylcarbonyl)phenyl]-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight438.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Complexity723
Monoisotopic Mass438.23793885
Exact Mass438.23793885
XLogP1.8
Formal Charge0
Heavy Atom Count32
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+0.9490
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.5174
P-glycoprotein SubstrateSubstrate0.8077
P-glycoprotein InhibitorInhibitor0.7485
Inhibitor0.9339
Renal Organic Cation TransporterNon-inhibitor0.5906
Distribution
Subcellular localizationMitochondria0.8069
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8509
CYP450 2D6 SubstrateNon-substrate0.7290
CYP450 3A4 SubstrateSubstrate0.7329
CYP450 1A2 InhibitorNon-inhibitor0.8559
CYP450 2C9 InhibitorInhibitor0.6907
CYP450 2D6 InhibitorNon-inhibitor0.8814
CYP450 2C19 InhibitorNon-inhibitor0.6720
CYP450 3A4 InhibitorNon-inhibitor0.5612
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5157
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7484
Inhibitor0.6560
AMES ToxicityAMES toxic0.6011
CarcinogensNon-carcinogens0.7795
Fish ToxicityHigh FHMT0.9885
Tetrahymena Pyriformis ToxicityHigh TPT0.8803
Honey Bee ToxicityLow HBT0.8199
BiodegradationNot ready biodegradable0.9754
Acute Oral ToxicityIII0.6471
Carcinogenicity (Three-class)Non-required0.6340

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.5689LogS
Caco-2 Permeability1.1811LogPapp, cm/s
Rat Acute Toxicity2.7536LD50, mol/kg
Fish Toxicity1.2136pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5403pIGC50, ug/L

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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