Drug Information| Drug ID: | NPD9441 |
| Drug Name: | V-0251 |
| Molecular Formula: | C8H15NO3 |
| Canonical SMILES: | CC(C[C@@H](C(=O)O)N=C(O)C)C |
| Standard InCHI: | "InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1" |
| Standard InCHIKey: | WXNXCEHXYPACJF-ZETCQYMHSA-N |
| Max Developmental Stage: | Phase 3 |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD9441Similarity 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 | NPC322946 |
| Intermediate Similarity | 0.7 | NPC317147 |
| Remote Similarity | 0.6364 | NPC321468 |
| Remote Similarity | 0.6176 | NPC329564 |
| Remote Similarity | 0.6 | NPC189178 |
| Remote Similarity | 0.6 | NPC132762 |
| Remote Similarity | 0.6 | NPC263065 |
| Remote Similarity | 0.6 | NPC157866 |
| Remote Similarity | 0.5357 | NPC19576 |
| Remote Similarity | 0.5357 | NPC219251 |
| Remote Similarity | 0.5357 | NPC29950 |
| Remote Similarity | 0.5357 | NPC79291 |
| Remote Similarity | 0.5294 | NPC189301 |
| Remote Similarity | 0.5172 | NPC306238 |
| Remote Similarity | 0.5172 | NPC248970 |
| Remote Similarity | 0.5172 | NPC201578 |