Dimethylsildenafil
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Basic Info
| FADB-China ID | C0581 |
| Substance Name | PDE-5 inhibitors or its analogs |
| Substance Chinese Name | PDE-5抑制剂或类似物 |
| Molecular Name | Dimethylsildenafil |
| Molecular Chinese Name | 硫基二甲基西地那非 |
| 2D Structure | |
| CAS Number | None |
| PubChem CID | 135452876 |
| Formula | C23H32N6O4S |
| IUPAC Name | 5-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one |
| InChI Key | NFSWSZIPXJAYLR-GASCZTMLSA-N |
| InChI | InChI=1S/C23H32N6O4S/c1-6-8-18-20-21(28(5)27-18)23(30)26-22(25-20)17-11-16(9-10-19(17)33-7-2)34(31,32)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,30)/t14-,15+ |
| Canonical SMILES | CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CC(NC(C4)C)C)OCC)C |
| Isomeric SMILES | CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4C[C@H](N[C@H](C4)C)C)OCC)C |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
Aildenafil
Methisosildenafil
Dimethylsildenafil
UNII-9T49W8GAX6
9T49W8GAX6
SCHEMBL6497379
SCHEMBL18073972
DTXSID10197970
ZINC34313125
FT-0671052
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 488.6 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 7 |
| Complexity | 867 |
| Monoisotopic Mass | 488.22057471 |
| Exact Mass | 488.22057471 |
| XLogP | 1.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.6481 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5189 |
| P-glycoprotein Substrate | Substrate | 0.7479 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5982 |
| Inhibitor | 0.9130 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7325 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4808 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6044 |
| CYP450 2D6 Substrate | Substrate | 0.5598 |
| CYP450 3A4 Substrate | Substrate | 0.6887 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7366 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6350 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8775 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6615 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.8443 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8176 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9021 |
| Inhibitor | 0.6835 | |
| AMES Toxicity | Non AMES toxic | 0.5830 |
| Carcinogens | Non-carcinogens | 0.6520 |
| Fish Toxicity | High FHMT | 0.9868 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8808 |
| Honey Bee Toxicity | Low HBT | 0.6859 |
| Biodegradation | Not ready biodegradable | 0.8158 |
| Acute Oral Toxicity | III | 0.5280 |
| Carcinogenicity (Three-class) | Non-required | 0.6028 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.7904 | LogS |
| Caco-2 Permeability | 0.9355 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.6714 | LD50, mol/kg |
| Fish Toxicity | 1.4730 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5066 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0142 |
| Food Image |  |
| 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 |