Drug Information| Drug ID: | NPD324 |
| Drug Name: | Butethal |
| Molecular Formula: | C10H16N2O3 |
| Canonical SMILES: | CCCCC1(CC)C(=NC(=O)N=C1O)O |
| Standard InCHI: | InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15) |
| Standard InCHIKey: | STDBAQMTJLUMFW-UHFFFAOYSA-N |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD324Similarity 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 | 0.807 | NPC124849 |
| Intermediate Similarity | 0.807 | NPC21848 |
| Remote Similarity | 0.6667 | NPC180402 |
| Remote Similarity | 0.6667 | NPC87359 |
| Remote Similarity | 0.6491 | NPC137327 |
| Remote Similarity | 0.5965 | NPC21142 |
| Remote Similarity | 0.5849 | NPC241279 |
| Remote Similarity | 0.5763 | NPC471131 |
| Remote Similarity | 0.569 | NPC80350 |
| Remote Similarity | 0.5686 | NPC277333 |
| Remote Similarity | 0.5614 | NPC319709 |
| Remote Similarity | 0.5614 | NPC289484 |
| TTD | DAP000687 |
| DrugBank | DB01353 |
| ChEMBL | CHEMBL404422 |
| IUPHAR/BPS | |
| PharmaGKB | PA164748035 |
| KEGG Drug | D02618 |
| PubChem CID | 6473 |
| ChEBI | 134884 |
| CAS Number | 77-28-1 |
| Molecular Weight | 212.12 |
| ALogP | -1.5859 |
| MLogP | 2.01 |
| XLogP | 2.561 |
| HDA | 5 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| TPSA | 82.25 |
| RO5 Violation | 0 |