Drug Information| Drug ID: | NPD9546 |
| Drug Name: | Broxuridine |
| Molecular Formula: | C9H11BrN2O5 |
| Canonical SMILES: | OC[C@H]1O[C@H](C[C@@H]1O)n1cc(Br)c(nc1=O)O |
| Standard InCHI: | "InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1" |
| Standard InCHIKey: | WOVKYSAHUYNSMH-RRKCRQDMSA-N |
| Max Developmental Stage: | Phase 2 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD9546Similarity 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 | NPC478862 |
| Remote Similarity | 0.6111 | NPC71339 |
| Remote Similarity | 0.6038 | NPC106780 |
| Remote Similarity | 0.5179 | NPC604455 |
| Remote Similarity | 0.5179 | NPC611237 |
| Remote Similarity | 0.5143 | NPC42983 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 305.99 |
| ALogP | -1.7644 |
| MLogP | 1.57 |
| XLogP | -0.428 |
| HDA | 7 |
| HBD | 3 |
| Rotatable Bonds | 6 |
| TPSA | 102.59 |
| RO5 Violation | 0 |