Drug Information| Drug ID: | NPD9400 |
| Drug Name: | Barbital |
| Molecular Formula: | C8H12N2O3 |
| Canonical SMILES: | CCC1(CC)C(=NC(=O)N=C1O)O |
| Standard InCHI: | InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13) |
| Standard InCHIKey: | FTOAOBMCPZCFFF-UHFFFAOYSA-N |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD9400Similarity 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 |
|---|---|---|
| Intermediate Similarity | 0.7018 | NPC124849 |
| Intermediate Similarity | 0.7018 | NPC21848 |
| Remote Similarity | 0.6471 | NPC180402 |
| Remote Similarity | 0.6471 | NPC87359 |
| Remote Similarity | 0.6346 | NPC21142 |
| Remote Similarity | 0.6296 | NPC137327 |
| Remote Similarity | 0.6087 | NPC25237 |
| Remote Similarity | 0.5818 | NPC471131 |
| Remote Similarity | 0.5745 | NPC150560 |
| Remote Similarity | 0.5636 | NPC321394 |
| Remote Similarity | 0.5636 | NPC326283 |
| Molecular Weight | 184.08 |
| ALogP | -0.8167 |
| MLogP | 1.79 |
| XLogP | 1.423 |
| HDA | 5 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| TPSA | 82.25 |
| RO5 Violation | 0 |