Dimethylacetildenafil
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Basic Info
| FADB-China ID | C0583 |
| Substance Name | PDE-5 inhibitors or its analogs |
| Substance Chinese Name | PDE-5抑制剂或类似物 |
| Molecular Name | Dimethylacetildenafil |
| Molecular Chinese Name | 二甲基西地那非 |
| 2D Structure | |
| CAS Number | None |
| PubChem CID | 135564638 |
| Formula | C25H34N6O3 |
| IUPAC Name | 5-[5-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]acetyl]-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one |
| InChI Key | YMCRGTBWSIWENP-IYBDPMFKSA-N |
| InChI | InChI=1S/C25H34N6O3/c1-6-8-19-22-23(30(5)29-19)25(33)28-24(27-22)18-11-17(9-10-21(18)34-7-2)20(32)14-31-12-15(3)26-16(4)13-31/h9-11,15-16,26H,6-8,12-14H2,1-5H3,(H,27,28,33)/t15-,16+ |
| Canonical SMILES | CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)C(=O)CN4CC(NC(C4)C)C)OCC)C |
| Isomeric SMILES | CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)C(=O)CN4C[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 |
UNII-6G16RO326J
6G16RO326J
Des-N-ethyl 3,5-dimethylacetildenafil
Dimethylacetildenafil
Dimethyl acetildenafil
1417999-76-8
7H-Pyrazolo(4,3-d)pyrimidin-7-one, 5-(5-(2-((3R,5S)-3,5-dimethyl-1-piperazinyl)acetyl)-2-ethoxyphenyl)-1,6-dihydro-1-methyl-3-propyl-, rel-
5-(5-(2-(3,5-Dimethyl-1-piperazinyl)acetyl)-2-ethoxyphenyl)-1,6-dihydro-1-methyl-3-propyl-7H-pyrazolo(4,3-d)pyrimidin-7-one
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 466.6 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 8 |
| Complexity | 766 |
| Monoisotopic Mass | 466.26923898 |
| Exact Mass | 466.26923898 |
| XLogP | 2.5 |
| 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+ | 0.7212 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.6344 |
| P-glycoprotein Substrate | Substrate | 0.8180 |
| P-glycoprotein Inhibitor | Inhibitor | 0.7701 |
| Inhibitor | 0.9373 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6840 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8382 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8595 |
| CYP450 2D6 Substrate | Non-substrate | 0.8021 |
| CYP450 3A4 Substrate | Substrate | 0.7644 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8346 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5428 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8290 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6225 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.5274 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5551 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8068 |
| Inhibitor | 0.7388 | |
| AMES Toxicity | Non AMES toxic | 0.5383 |
| Carcinogens | Non-carcinogens | 0.7500 |
| Fish Toxicity | High FHMT | 0.9105 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9158 |
| Honey Bee Toxicity | Low HBT | 0.8228 |
| Biodegradation | Not ready biodegradable | 0.9774 |
| Acute Oral Toxicity | III | 0.6076 |
| Carcinogenicity (Three-class) | Non-required | 0.5910 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.4040 | LogS |
| Caco-2 Permeability | 0.7861 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.7330 | LD50, mol/kg |
| Fish Toxicity | 1.3611 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4335 | 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 |