Drug Information| Drug ID: | NPD9271 |
| Drug Name: | Methyl Nicotinate |
| Molecular Formula: | C7H7NO2 |
| Canonical SMILES: | COC(=O)c1cccnc1 |
| Standard InCHI: | "InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3" |
| Standard InCHIKey: | YNBADRVTZLEFNH-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD9271Similarity 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 | NPC601761 |
| Intermediate Similarity | 0.7097 | NPC107287 |
| Remote Similarity | 0.6552 | NPC137742 |
| Remote Similarity | 0.5946 | NPC498615 |
| Remote Similarity | 0.5758 | NPC281278 |
| Remote Similarity | 0.5517 | NPC471589 |
| Remote Similarity | 0.5185 | NPC76540 |
| Remote Similarity | 0.5172 | NPC530344 |
| Remote Similarity | 0.5172 | NPC601309 |
| Remote Similarity | 0.5161 | NPC612059 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 137.05 |
| ALogP | 0.0112 |
| MLogP | 1.9 |
| XLogP | 0.958 |
| HDA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| TPSA | 39.19 |
| RO5 Violation | 0 |