Drug Information| Drug ID: | NPD9576 |
| Drug Name: | Z-4105 |
| Molecular Formula: | C9H12N2O4 |
| Canonical SMILES: | Cc1cc(on1)C(=O)NCCCC(=O)O |
| Standard InCHI: | InChI=1S/C9H12N2O4/c1-6-5-7(15-11-6)9(14)10-4-2-3-8(12)13/h5H,2-4H2,1H3,(H,10,14)(H,12,13) |
| Standard InCHIKey: | QVLJRVUEXTYYQK-UHFFFAOYSA-N |
| Max Developmental Stage: | Discontinued |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD9576Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient 
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
Similar Natural Products High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
| Similarity Level | Similarity Score | Natural Product ID |
|---|---|---|
| Remote Similarity | 0.6034 | NPC27296 |
| Remote Similarity | 0.5955 | NPC474383 |
| Remote Similarity | 0.5829 | NPC33229 |
| Remote Similarity | 0.5767 | NPC476423 |
| Remote Similarity | 0.5684 | NPC311282 |
| Remote Similarity | 0.5644 | NPC314788 |
| TTD | DIB014391 |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | |
| ChEBI | |
| CAS Number |
| Molecular Weight | 212.08 |
| ALogP | -0.8308 |
| MLogP | 1.79 |
| XLogP | 0.383 |
| HDA | 4 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| TPSA | 92.43 |
| RO5 Violation | 0 |