Drug Information| Drug ID: | NPD611 |
| Drug Name: | Pentobarbital |
| Molecular Formula: | C11H18N2O3 |
| Canonical SMILES: | CCCC(C1(CC)C(=NC(=O)N=C1O)O)C |
| Standard InCHI: | InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) |
| Standard InCHIKey: | WEXRUCMBJFQVBZ-UHFFFAOYSA-N |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | TTD; ChEMBL; IUPHAR/BPS |
Structural Similarity Between NPASS Natural Products and NPD611Similarity 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 | 0.8421 | NPC21848 |
| Intermediate Similarity | 0.8421 | NPC124849 |
| Remote Similarity | 0.6727 | NPC180402 |
| Remote Similarity | 0.6727 | NPC87359 |
| Remote Similarity | 0.6552 | NPC137327 |
| Remote Similarity | 0.5833 | NPC471131 |
| Remote Similarity | 0.5763 | NPC21142 |
| Remote Similarity | 0.5763 | NPC80350 |
| Remote Similarity | 0.5636 | NPC241279 |
| Molecular Weight | 226.13 |
| ALogP | -0.9713 |
| MLogP | 2.12 |
| XLogP | 3.069 |
| HDA | 5 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| TPSA | 82.25 |
| RO5 Violation | 0 |