Propoxyphenyl sildenafil
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Basic Info
| FADB-China ID | C0587 |
| Substance Name | PDE-5 inhibitors or its analogs |
| Substance Chinese Name | PDE-5抑制剂或类似物 |
| Molecular Name | Propoxyphenyl sildenafil |
| Molecular Chinese Name | 西地那非杂质 |
| 2D Structure | |
| CAS Number | 877777-10-1 |
| PubChem CID | 135565675 |
| Formula | C23H32N6O4S |
| IUPAC Name | 1-methyl-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one |
| InChI Key | KTHQLYOWYJTHOD-UHFFFAOYSA-N |
| InChI | InChI=1S/C23H32N6O4S/c1-5-7-18-20-21(28(4)26-18)23(30)25-22(24-20)17-15-16(8-9-19(17)33-14-6-2)34(31,32)29-12-10-27(3)11-13-29/h8-9,15H,5-7,10-14H2,1-4H3,(H,24,25,30) |
| Canonical SMILES | CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCCC)C |
| Isomeric SMILES | CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCCC)C |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
877777-10-1
O-Desethyl o-propyl sildenafil
UNII-2JW56253DF
2JW56253DF
1,6-Dihydro-1-methyl-5-(5-((4-methyl-1-piperazinyl)sulfonyl)-2-propoxyphenyl)-3-propyl-7H-pyrazolo(4,3-d)pyrimidin-7-one
7H-Pyrazolo(4,3-d)pyrimidin-7-one, 1,6-dihydro-1-methyl-5-(5-((4-methyl-1-piperazinyl)sulfonyl)-2-propoxyphenyl)-3-propyl-
Piperazine, 1-((3-(4,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo(4,3-d)pyrimidin-5-yl)-4-propoxyphenyl)sulfonyl)-4-methyl-
Propoxyphenyl sildenafil
1-Methyl-5-(5-((4-methylpiperazin-1-yl)sulfonyl)-2-propoxyphenyl)-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 488.6 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 8 |
| Complexity | 854 |
| Monoisotopic Mass | 488.22057471 |
| Exact Mass | 488.22057471 |
| XLogP | 2 |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| 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+ | 0.6964 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8046 |
| P-glycoprotein Substrate | Substrate | 0.7341 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6389 |
| Inhibitor | 0.8804 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6453 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4306 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6868 |
| CYP450 2D6 Substrate | Substrate | 0.7337 |
| CYP450 3A4 Substrate | Substrate | 0.7294 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8360 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.7990 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8787 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7818 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.8212 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5603 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8116 |
| Inhibitor | 0.7240 | |
| AMES Toxicity | Non AMES toxic | 0.5627 |
| Carcinogens | Non-carcinogens | 0.5888 |
| Fish Toxicity | High FHMT | 0.9872 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8918 |
| Honey Bee Toxicity | Low HBT | 0.6946 |
| Biodegradation | Not ready biodegradable | 0.8547 |
| Acute Oral Toxicity | III | 0.5202 |
| Carcinogenicity (Three-class) | Non-required | 0.5993 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.9325 | LogS |
| Caco-2 Permeability | 1.1418 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.7687 | LD50, mol/kg |
| Fish Toxicity | 1.4204 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5432 | 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 |