Drug Information| Drug ID: | NPD226 |
| Drug Name: | Phenylbutanoic Acid |
| Molecular Formula: | C10H12O2 |
| Canonical SMILES: | OC(=O)CCCc1ccccc1 |
| Standard InCHI: | "InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)" |
| Standard InCHIKey: | OBKXEAXTFZPCHS-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL; IUPHAR/BPS |
Structural Similarity Between NPASS Natural Products and NPD226Similarity 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 | NPC576312 |
| High Similarity | 1.0 | NPC599840 |
| Remote Similarity | 0.6216 | NPC73840 |
| Remote Similarity | 0.6216 | NPC285173 |
| Remote Similarity | 0.6216 | NPC182385 |
| Remote Similarity | 0.6216 | NPC44830 |
| Remote Similarity | 0.6216 | NPC7089 |
| Remote Similarity | 0.6216 | NPC221491 |
| Remote Similarity | 0.6053 | NPC522497 |
| Remote Similarity | 0.5938 | NPC127343 |
| Remote Similarity | 0.5938 | NPC607175 |
| Remote Similarity | 0.5676 | NPC531557 |
| Remote Similarity | 0.5676 | NPC607585 |
| Remote Similarity | 0.5556 | NPC324569 |
| Remote Similarity | 0.5294 | NPC95965 |
| Remote Similarity | 0.5152 | NPC495962 |
| Remote Similarity | 0.5152 | NPC610108 |