Drug Information| Drug ID: | NPD1693 |
| Drug Name: | Loxoprofen |
| Molecular Formula: | C15H18O3 |
| Canonical SMILES: | OC(=O)C(c1ccc(cc1)CC1CCCC1=O)C |
| Standard InCHI: | "InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)" |
| Standard InCHIKey: | YMBXTVYHTMGZDW-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | TTD; DrugBank |
Structural Similarity Between NPASS Natural Products and NPD1693Similarity 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 | 0.641 | NPC274455 |
| Remote Similarity | 0.641 | NPC86670 |
| Remote Similarity | 0.641 | NPC70940 |
| Remote Similarity | 0.641 | NPC608453 |
| Remote Similarity | 0.5349 | NPC327307 |
| Molecular Weight | 246.13 |
| ALogP | -0.0299 |
| MLogP | 2.78 |
| XLogP | 3.431 |
| HDA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| TPSA | 54.37 |
| RO5 Violation | 0 |