Vardenafil
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Basic Info
| FADB-China ID | C0571 |
| Substance Name | PDE-5 inhibitors drugs |
| Substance Chinese Name | PDE-5抑制剂药物 |
| Molecular Name | Vardenafil |
| Molecular Chinese Name | 伐地那非 |
| 2D Structure | |
| CAS Number | 224785-90-4 |
| PubChem CID | 135400189 |
| Formula | C23H32N6O4S |
| IUPAC Name | 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one |
| InChI Key | SECKRCOLJRRGGV-UHFFFAOYSA-N |
| InChI | InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30) |
| Canonical SMILES | CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C |
| Isomeric SMILES | CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)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 | 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 | 2.5 |
| 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+ | 0.6944 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8581 |
| P-glycoprotein Substrate | Substrate | 0.7387 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6694 |
| Inhibitor | 0.9375 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6717 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4281 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6598 |
| CYP450 2D6 Substrate | Substrate | 0.7295 |
| CYP450 3A4 Substrate | Substrate | 0.6787 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8630 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.8255 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8376 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7099 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.8520 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6597 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8369 |
| Inhibitor | 0.6781 | |
| AMES Toxicity | Non AMES toxic | 0.5653 |
| Carcinogens | Non-carcinogens | 0.5763 |
| Fish Toxicity | High FHMT | 0.9959 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8930 |
| Honey Bee Toxicity | Low HBT | 0.6832 |
| Biodegradation | Not ready biodegradable | 0.8347 |
| Acute Oral Toxicity | III | 0.5211 |
| Carcinogenicity (Three-class) | Non-required | 0.6090 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -4.0690 | LogS |
| Caco-2 Permeability | 1.2478 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.7240 | LD50, mol/kg |
| Fish Toxicity | 1.4284 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5502 | 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 |