Drug Information| Drug ID: | NPD9080 |
| Drug Name: | Niacinamide |
| Molecular Formula: | C6H6N2O |
| Canonical SMILES: | OC(=N)c1cccnc1 |
| Standard InCHI: | "InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)" |
| Standard InCHIKey: | DFPAKSUCGFBDDF-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD9080Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
Similar Natural Products High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7
| Similarity Level | Similarity Score | Natural Product ID |
|---|---|---|
| High Similarity | 1.0 | NPC306397 |
| Remote Similarity | 0.5833 | NPC76540 |
| Remote Similarity | 0.5714 | NPC612059 |
| Remote Similarity | 0.5556 | NPC609595 |
| Remote Similarity | 0.55 | NPC260707 |
| Remote Similarity | 0.5185 | NPC611573 |
| Remote Similarity | 0.5185 | NPC27802 |
| Remote Similarity | 0.5185 | NPC530344 |
| Remote Similarity | 0.5185 | NPC601309 |
| Molecular Weight | 122.05 |
| ALogP | -0.0816 |
| MLogP | 1.79 |
| XLogP | 1.043 |
| HDA | 3 |
| HBD | 2 |
| Rotatable Bonds | 2 |
| TPSA | 56.97 |
| RO5 Violation | 0 |