Drug Information| Drug ID: | NPD8568 |
| Drug Name: | anxiolytic, Yamasa |
| Molecular Formula: | C4H4BrN3O2 |
| Canonical SMILES: | Brc1cn(N)c(=O)nc1O |
| Standard InCHI: | InChI=1S/C4H4BrN3O2/c5-2-1-8(6)4(10)7-3(2)9/h1H,6H2,(H,7,9,10) |
| Standard InCHIKey: | IUPKMXPUMPJRDV-UHFFFAOYSA-N |
| Max Developmental Stage: | Discontinued |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD8568Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient 
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
Similar Natural Products High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
| Similarity Level | Similarity Score | Natural Product ID |
|---|---|---|
| Remote Similarity | 0.6029 | NPC326909 |
| TTD | DIB010757 |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | |
| ChEBI | |
| CAS Number |
| Molecular Weight | 204.95 |
| ALogP | -1.0402 |
| MLogP | 1.24 |
| XLogP | -0.462 |
| HDA | 5 |
| HBD | 2 |
| Rotatable Bonds | 3 |
| TPSA | 78.92 |
| RO5 Violation | 0 |