Drug Information| Drug ID: | NPD187 |
| Drug Name: | Beclamide |
| Molecular Formula: | C10H12ClNO |
| Canonical SMILES: | ClCCC(=NCc1ccccc1)O |
| Standard InCHI: | "InChI=1S/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)" |
| Standard InCHIKey: | JPYQFYIEOUVJDU-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD187Similarity 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 | 0.5897 | NPC471307 |
| Remote Similarity | 0.5897 | NPC78041 |
| Remote Similarity | 0.5897 | NPC141139 |
| Remote Similarity | 0.5111 | NPC74936 |
| Remote Similarity | 0.5111 | NPC159178 |
| Molecular Weight | 197.06 |
| ALogP | 0.4965 |
| MLogP | 2.23 |
| XLogP | 3.631 |
| HDA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| TPSA | 32.59 |
| RO5 Violation | 0 |