Drug Information| Drug ID: | NPD562 |
| Drug Name: | |
| Molecular Formula: | C11H16FN3O3 |
| Canonical SMILES: | CCCCCCN=C(n1cc(F)c(nc1=O)O)O |
| Standard InCHI: | InChI=1S/C11H16FN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18) |
| Standard InCHIKey: | AOCCBINRVIKJHY-UHFFFAOYSA-N |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD562Similarity 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 | 0.5652 | NPC326633 |
| TTD | DNAP001584 |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 2577 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 257.12 |
| ALogP | -1.8641 |
| MLogP | 1.9 |
| XLogP | 2.563 |
| HDA | 6 |
| HBD | 2 |
| Rotatable Bonds | 10 |
| TPSA | 85.49 |
| RO5 Violation | 0 |