Drug Information| Drug ID: | NPD1089 |
| Drug Name: | Ibuprofen |
| Molecular Formula: | C13H18O2 |
| Canonical SMILES: | CC(Cc1ccc(cc1)C(C(=O)O)C)C |
| Standard InCHI: | "InChI=1S/C13H18O2/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)" |
| Standard InCHIKey: | HEFNNWSXXWATRW-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL; IUPHAR/BPS |
Structural Similarity Between NPASS Natural Products and NPD1089Similarity 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 | NPC274455 |
| High Similarity | 1.0 | NPC86670 |
| High Similarity | 1.0 | NPC70940 |
| High Similarity | 1.0 | NPC608453 |
| Intermediate Similarity | 0.75 | NPC217242 |
| Remote Similarity | 0.6471 | NPC327307 |
| Remote Similarity | 0.5806 | NPC322387 |
| Remote Similarity | 0.5294 | NPC78406 |
| Remote Similarity | 0.5294 | NPC316577 |
| Remote Similarity | 0.5294 | NPC492863 |
| Molecular Weight | 206.13 |
| ALogP | 0.9491 |
| MLogP | 2.67 |
| XLogP | 5.342 |
| HDA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| TPSA | 37.3 |
| RO5 Violation | 1 |