Mirodenafil
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Basic Info
| FADB-China ID | C0573 |
| Substance Name | PDE-5 inhibitors drugs |
| Substance Chinese Name | PDE-5抑制剂药物 |
| Molecular Name | Mirodenafil |
| Molecular Chinese Name | 米罗那非 |
| 2D Structure | |
| CAS Number | 862189-95-5 |
| PubChem CID | 135497803 |
| Formula | C26H37N5O5S |
| IUPAC Name | 5-ethyl-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one |
| InChI Key | MIJFNYMSCFYZNY-UHFFFAOYSA-N |
| InChI | InChI=1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33) |
| Canonical SMILES | CCCC1=CN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCO)OCCC)CC |
| Isomeric SMILES | CCCC1=CN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCO)OCCC)CC |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
MIRODENAFIL
862189-95-5
UNII-504G362H0H
SK3530
504G362H0H
SK-3530
Mirodenafil [INN]
862189-96-6
SCHEMBL3845775
SCHEMBL15481149
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 531.7 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 11 |
| Complexity | 902 |
| Monoisotopic Mass | 531.25154049 |
| Exact Mass | 531.25154049 |
| XLogP | 2.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 37 |
| 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- | 0.7922 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.7106 |
| P-glycoprotein Substrate | Substrate | 0.7996 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6320 |
| Inhibitor | 0.8515 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8236 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4841 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.5842 |
| CYP450 2D6 Substrate | Non-substrate | 0.5720 |
| CYP450 3A4 Substrate | Substrate | 0.6450 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8748 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.7287 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9034 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7914 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.9379 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7590 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8659 |
| Inhibitor | 0.7161 | |
| AMES Toxicity | Non AMES toxic | 0.6067 |
| Carcinogens | Non-carcinogens | 0.5109 |
| Fish Toxicity | High FHMT | 0.9574 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9039 |
| Honey Bee Toxicity | Low HBT | 0.6845 |
| Biodegradation | Not ready biodegradable | 0.9357 |
| Acute Oral Toxicity | III | 0.5326 |
| Carcinogenicity (Three-class) | Non-required | 0.5918 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.8513 | LogS |
| Caco-2 Permeability | 0.5916 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.5800 | LD50, mol/kg |
| Fish Toxicity | 1.4889 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4948 | 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 |