| Molecule Category | Free-form |
| Source | Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ... |
Structure
| InChI Key | CWDKJRBSXCNZHS-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C16H20N2O2 |
| Molecular Weight | 272.34 |
| AlogP | 4.66 |
| Hydrogen Bond Acceptor | 4.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 7.0 |
| Polar Surface Area | 55.24 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 20.0 |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Oxidoreductase
|
- | 122179.97 | - | - | - |
Mycobacterium tuberculosis
Cross References
| Resources | Reference |
|---|---|
| ChEMBL | CHEMBL258931 |
| PubChem | 44450156 |
CONTENTS
