Drug Information| Drug ID: | NPD9214 |
| Drug Name: | Bucillamine |
| Molecular Formula: | C7H13NO3S2 |
| Canonical SMILES: | SC[C@H](C(=O)O)N=C(C(S)(C)C)O |
| Standard InCHI: | "InChI=1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m1/s1" |
| Standard InCHIKey: | VUAFHZCUKUDDBC-SCSAIBSYSA-N |
| Max Developmental Stage: | Phase 3 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD9214Similarity 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 |
|---|---|---|
| Intermediate Similarity | 0.7692 | NPC306238 |
| Intermediate Similarity | 0.7692 | NPC248970 |
| Intermediate Similarity | 0.7692 | NPC201578 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 223.03 |
| ALogP | 1.1492 |
| MLogP | 1.57 |
| XLogP | 0.685 |
| HDA | 4 |
| HBD | 2 |
| Rotatable Bonds | 10 |
| TPSA | 147.49 |
| RO5 Violation | 0 |