Drug Information| Drug ID: | NPD9504 |
| Drug Name: | Tegafur |
| Molecular Formula: | C8H9FN2O3 |
| Canonical SMILES: | Oc1nc(=O)n(cc1F)C1CCCO1 |
| Standard InCHI: | "InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)" |
| Standard InCHIKey: | WFWLQNSHRPWKFK-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD9504Similarity 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 | 0.5962 | NPC478862 |
| TTD | DIB003545; DIB002208 |
| DrugBank | DB09256 |
| ChEMBL | CHEMBL20883 |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | D01244 |
| PubChem CID | 0 |
| ChEBI | 32188 |
| CAS Number | 17902-23-7 |
| Molecular Weight | 200.06 |
| ALogP | -1.5739 |
| MLogP | 1.68 |
| XLogP | 0.208 |
| HDA | 5 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| TPSA | 62.13 |
| RO5 Violation | 0 |