Drug Information| Drug ID: | NPD629 |
| Drug Name: | |
| Molecular Formula: | C11H21NO2S |
| Canonical SMILES: | N#CCCCCCCCCCS(=O)(=O)C |
| Standard InCHI: | "InChI=1S/C11H21NO2S/c1-15(13,14)11-9-7-5-3-2-4-6-8-10-12/h2-9,11H2,1H3" |
| Standard InCHIKey: | OKNKACRVIGPQAW-UHFFFAOYSA-N |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD629Similarity 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 |
|---|---|---|
| High Similarity | 1.0 | NPC181500 |
| Remote Similarity | 0.6 | NPC95578 |
| Remote Similarity | 0.6 | NPC256060 |
| Remote Similarity | 0.6 | NPC239032 |
| Remote Similarity | 0.6 | NPC607337 |
| Remote Similarity | 0.6 | NPC496897 |
| Remote Similarity | 0.6 | NPC504062 |
| Remote Similarity | 0.6 | NPC513740 |
| Remote Similarity | 0.6 | NPC559550 |
| Remote Similarity | 0.6 | NPC610412 |
| Remote Similarity | 0.5652 | NPC321288 |
| Remote Similarity | 0.5652 | NPC327859 |
| Remote Similarity | 0.55 | NPC331147 |
| Remote Similarity | 0.5217 | NPC526531 |
| TTD | DNAP001601 |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 3033049 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 231.13 |
| ALogP | -2.2578 |
| MLogP | 2.23 |
| XLogP | 3.026 |
| HDA | 3 |
| HBD | 0 |
| Rotatable Bonds | 10 |
| TPSA | 66.31 |
| RO5 Violation | 0 |