Drug Information| Drug ID: | NPD1087 |
| Drug Name: | Ibuprofen Sodium |
| Molecular Formula: | C13H18O2.Na |
| Canonical SMILES: | CC(Cc1ccc(cc1)C(C(=O)[O-])C)C.[Na+] |
| Standard InCHI: | "InChI=1S/C13H18O2.Na/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h4-7,9-10H,8H2,1-3H3,(H,14,15);/q;+1/p-1" |
| Standard InCHIKey: | PTTPUWGBPLLBKW-UHFFFAOYSA-M |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD1087Similarity 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 |
|---|---|---|
| Remote Similarity | 0.6364 | NPC327308 |
| Remote Similarity | 0.6176 | NPC217242 |
| Remote Similarity | 0.6061 | NPC274455 |
| Remote Similarity | 0.6061 | NPC86670 |
| Remote Similarity | 0.6061 | NPC70940 |
| Remote Similarity | 0.6061 | NPC608453 |
| Remote Similarity | 0.5667 | NPC7056 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 205.12 |
| ALogP | 0.2713 |
| MLogP | 2.67 |
| XLogP | 4.861 |
| HDA | 2 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| TPSA | 40.13 |
| RO5 Violation | 0 |