Drug Information| Drug ID: | NPD205 |
| Drug Name: | Stavudine |
| Molecular Formula: | C10H12N2O4 |
| Canonical SMILES: | OC[C@@H]1C=C[C@@H](O1)n1cc(C)c(nc1=O)O |
| Standard InCHI: | "InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1" |
| Standard InCHIKey: | XNKLLVCARDGLGL-JGVFFNPUSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD205Similarity 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 | 0.6154 | NPC163352 |
| Remote Similarity | 0.6154 | NPC210456 |
| Remote Similarity | 0.6038 | NPC71339 |
| Remote Similarity | 0.5926 | NPC117529 |
| Remote Similarity | 0.5517 | NPC171116 |
| Remote Similarity | 0.5424 | NPC478793 |
| Molecular Weight | 224.08 |
| ALogP | -0.5042 |
| MLogP | 1.9 |
| XLogP | -0.383 |
| HDA | 6 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| TPSA | 82.36 |
| RO5 Violation | 0 |