| Synonyms: | |
| Status: | Approved |
| Entry Type: | Small molecule |
| Molecule Category: | UNKNOWN |
| ATC: | R02AA12 |
| UNII: | R9QTB5E82N |
Structure
| InChI Key | WFJIVOKAWHGMBH-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C12H18O2 |
| Molecular Weight | 194.27 |
| AlogP | 3.22 |
| Hydrogen Bond Acceptor | 2.0 |
| Hydrogen Bond Donor | 2.0 |
| Number of Rotational Bond | 5.0 |
| Polar Surface Area | 40.46 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 1.0 |
| Heavy Atoms | 14.0 |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Oxidoreductase
|
- | 560-980 | - | 39000 | - | |
|
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC21/SLCO family of organic anion transporting polypeptides
|
- | - | - | - | 116 |
Cross References
| Resources | Reference |
|---|---|
| ChEBI | 93749 |
| ChEMBL | CHEMBL443605 |
| DrugBank | DB11254 |
| DrugCentral | 1374 |
| EPA CompTox | DTXSID1020699 |
| FDA SRS | R9QTB5E82N |
| Human Metabolome Database | HMDB0032567 |
| PubChem | 3610 |
| SureChEMBL | SCHEMBL29107 |
| ZINC | ZINC000001576892 |
CONTENTS