Drug Information| Drug ID: | NPD277 |
| Drug Name: | Proxibarbal |
| Molecular Formula: | C10H14N2O4 |
| Canonical SMILES: | C=CCC1(CC(O)C)C(=NC(=O)N=C1O)O |
| Standard InCHI: | "InChI=1S/C10H14N2O4/c1-3-4-10(5-6(2)13)7(14)11-9(16)12-8(10)15/h3,6,13H,1,4-5H2,2H3,(H2,11,12,14,15,16)" |
| Standard InCHIKey: | VNLMRPAWAMPLNZ-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD277Similarity 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 | 0.6053 | NPC139510 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 226.1 |
| ALogP | -0.7988 |
| MLogP | 1.9 |
| XLogP | 0.743 |
| HDA | 6 |
| HBD | 3 |
| Rotatable Bonds | 8 |
| TPSA | 102.48 |
| RO5 Violation | 0 |