Drug Information| Drug ID: | NPD9264 |
| Drug Name: | Sodium Salicylate |
| Molecular Formula: | C7H6O3.Na |
| Canonical SMILES: | OC(=O)c1ccccc1[O-].[Na+] |
| Standard InCHI: | "InChI=1S/C7H6O3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1" |
| Standard InCHIKey: | ABBQHOQBGMUPJH-UHFFFAOYSA-M |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD9264Similarity 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 | NPC162970 |
| High Similarity | 0.9545 | NPC20045 |
| Remote Similarity | 0.6207 | NPC177648 |
| Remote Similarity | 0.5926 | NPC184658 |
| Remote Similarity | 0.5862 | NPC156290 |
| Remote Similarity | 0.5556 | NPC29884 |
| Remote Similarity | 0.5455 | NPC257301 |
| Remote Similarity | 0.5455 | NPC611682 |
| Remote Similarity | 0.52 | NPC62765 |
| Remote Similarity | 0.52 | NPC215964 |
| Remote Similarity | 0.52 | NPC612024 |
| Remote Similarity | 0.5172 | NPC187911 |
| Remote Similarity | 0.5143 | NPC495678 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 137.02 |
| ALogP | -1.0339 |
| MLogP | 1.9 |
| XLogP | 2.264 |
| HDA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| TPSA | 60.36 |
| RO5 Violation | 0 |