Aminotadalafil

Basic Info

FADB-China IDC0579
Substance NamePDE-5 inhibitors or its analogs
Substance Chinese NamePDE-5抑制剂或类似物
Molecular NameAminotadalafil
Molecular Chinese Name氨基他达那非
2D StructureNo image
CAS Number385769-84-6
PubChem CID10178467
FormulaC21H18N4O4
IUPAC Name(2R,8R)-6-amino-2-(1,3-benzodioxol-5-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
InChI KeyVUKJGAVIWMPOOJ-FOIQADDNSA-N
InChIInChI=1S/C21H18N4O4/c22-24-9-18(26)25-15(21(24)27)8-13-12-3-1-2-4-14(12)23-19(13)20(25)11-5-6-16-17(7-11)29-10-28-16/h1-7,15,20,23H,8-10,22H2/t15-,20-/m1/s1
Canonical SMILES

C1C2C(=O)N(CC(=O)N2C(C3=C1C4=CC=CC=C4N3)C5=CC6=C(C=C5)OCO6)N

Isomeric SMILES

C1[C@@H]2C(=O)N(CC(=O)N2[C@@H](C3=C1C4=CC=CC=C4N3)C5=CC6=C(C=C5)OCO6)N

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesEnhance health care function
Molecular Synonyms
        
            Aminotadalafil
        
            UNII-FY501QO030
        
            385769-84-6
        
            FY501QO030
        
            Amino-tadalafil
        
            RR-ATDF
        
            CHEMBL1774619
        
            SCHEMBL19975686
        
            DTXSID50191896
        
            (2R,8R)-6-amino-2-(1,3-benzodioxol-5-yl)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight390.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Complexity704
Monoisotopic Mass390.13280508
Exact Mass390.13280508
XLogP1.5
Formal Charge0
Heavy Atom Count29
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+0.6183
Human Intestinal AbsorptionHIA+0.9837
Caco-2 PermeabilityCaco2-0.6721
P-glycoprotein SubstrateNon-substrate0.5699
P-glycoprotein InhibitorNon-inhibitor0.7645
Non-inhibitor0.9435
Renal Organic Cation TransporterNon-inhibitor0.8371
Distribution
Subcellular localizationNucleus0.4164
Metabolism
CYP450 2C9 SubstrateNon-substrate0.9287
CYP450 2D6 SubstrateNon-substrate0.8402
CYP450 3A4 SubstrateSubstrate0.6264
CYP450 1A2 InhibitorNon-inhibitor0.8598
CYP450 2C9 InhibitorNon-inhibitor0.7091
CYP450 2D6 InhibitorNon-inhibitor0.7912
CYP450 2C19 InhibitorNon-inhibitor0.6710
CYP450 3A4 InhibitorInhibitor0.5300
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6649
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9853
Non-inhibitor0.6507
AMES ToxicityNon AMES toxic0.5000
CarcinogensNon-carcinogens0.8270
Fish ToxicityHigh FHMT0.9849
Tetrahymena Pyriformis ToxicityHigh TPT0.7999
Honey Bee ToxicityLow HBT0.8427
BiodegradationNot ready biodegradable0.9622
Acute Oral ToxicityIII0.6312
Carcinogenicity (Three-class)Non-required0.5793

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8824LogS
Caco-2 Permeability0.4523LogPapp, cm/s
Rat Acute Toxicity2.3100LD50, mol/kg
Fish Toxicity1.4205pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2984pIGC50, 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