Drug Information| Drug ID: | NPD800 |
| Drug Name: | Ibufenac |
| Molecular Formula: | C12H16O2 |
| Canonical SMILES: | CC(Cc1ccc(cc1)CC(=O)O)C |
| Standard InCHI: | "InChI=1S/C12H16O2/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)" |
| Standard InCHIKey: | CYWFCPPBTWOZSF-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD800Similarity 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 | 0.5882 | NPC274455 |
| Remote Similarity | 0.5882 | NPC86670 |
| Remote Similarity | 0.5882 | NPC70940 |
| Remote Similarity | 0.5882 | NPC608453 |
| Remote Similarity | 0.5556 | NPC217242 |
| Remote Similarity | 0.5484 | NPC285773 |
| Remote Similarity | 0.5484 | NPC603462 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 192.12 |
| ALogP | 0.6891 |
| MLogP | 2.56 |
| XLogP | 5.049 |
| HDA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| TPSA | 37.3 |
| RO5 Violation | 1 |