Sildenafil
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Basic Info
| FADB-China ID | C0576 |
| Substance Name | PDE-5 inhibitors or its analogs |
| Substance Chinese Name | PDE-5抑制剂或类似物 |
| Molecular Name | Sildenafil |
| Molecular Chinese Name | 西地那非 |
| 2D Structure | |
| CAS Number | 139755-83-2 |
| PubChem CID | 135398744 |
| Formula | C22H30N6O4S |
| IUPAC Name | 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one |
| InChI Key | BNRNXUUZRGQAQC-UHFFFAOYSA-N |
| InChI | InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) |
| Canonical SMILES | CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C |
| Isomeric SMILES | CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 474.6 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 7 |
| Complexity | 838 |
| Monoisotopic Mass | 474.20492465 |
| Exact Mass | 474.20492465 |
| XLogP | 1.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Defined Atom Stereocenter Count | 0 |
| 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+ | 0.6794 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8867 |
| P-glycoprotein Substrate | Substrate | 0.7419 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6166 |
| Inhibitor | 0.9267 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6464 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4285 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6696 |
| CYP450 2D6 Substrate | Substrate | 0.7894 |
| CYP450 3A4 Substrate | Substrate | 0.6999 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8489 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.7872 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8455 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7788 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.7882 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5596 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8355 |
| Inhibitor | 0.7220 | |
| AMES Toxicity | Non AMES toxic | 0.5609 |
| Carcinogens | Non-carcinogens | 0.6166 |
| Fish Toxicity | High FHMT | 0.9931 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8749 |
| Honey Bee Toxicity | Low HBT | 0.6832 |
| Biodegradation | Not ready biodegradable | 0.8010 |
| Acute Oral Toxicity | III | 0.5280 |
| Carcinogenicity (Three-class) | Non-required | 0.6116 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.9594 | LogS |
| Caco-2 Permeability | 1.2342 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.7396 | LD50, mol/kg |
| Fish Toxicity | 1.4277 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5478 | 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 |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Homosildenafil |
FRCD |
Link |
||
Hydroxyhomo sildenafil |
FRCD |
Link |
||
Sildenafil, desmethyl |
FRCD |
Link |
||
Norneo sildenafil |
FRCD |
Link |
||
Sildenafil |
DrugBank, National Health Commission of the People's Republic of China |
Link |
||
Udenafil |
DrugBank |
Link |
||
Sildenafil |
DrugBank, National Health Commission of the People's Republic of China |
Link |
||
Homosildenafil |
National Health Commission of the People's Republic of China |
Link |
||
UK-343664 |
ToxCast & Tox21 Chemicals |
Link |
||
Udenafil |
FRCD |
Link |
||
Thioaildenafil |
National Health Commission of the People's Republic of China |
Link |
||
Thiosildenafil |
FRCD |
Link |
||
Thiohomosildenafil |
FRCD |
Link |
||
Hydroxyhomosildenafil |
National Health Commission of the People's Republic of China |
Link |