| Synonyms | |
| 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 | TZYDMNYEWNWIMB-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C16H18O4 |
| Molecular Weight | 274.31 |
| AlogP | 3.28 |
| Hydrogen Bond Acceptor | 4.0 |
| Number of Rotational Bond | 5.0 |
| Polar Surface Area | 36.92 |
| Heavy Atoms | 20.0 |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Unclassified protein
|
6250 | - | - | - | - |
Bos taurus
Homo sapiens
Cross References
| Resources | Reference |
|---|---|
| ChEMBL | CHEMBL28250 |
| PubChem | 165441 |
| ZINC | ZINC01669540 |
CONTENTS
