Drug Information| Drug ID: | NPD9681 |
| Drug Name: | Echothiophate |
| Molecular Formula: | C9H23NO3PS |
| Canonical SMILES: | CCOP(=O)(SCC[N+](C)(C)C)OCC |
| Standard InCHI: | "InChI=1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1" |
| Standard InCHIKey: | BJOLKYGKSZKIGU-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD9681Similarity 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 | NPC612006 |
| Remote Similarity | 0.64 | NPC321454 |
| Remote Similarity | 0.5185 | NPC309862 |
| Remote Similarity | 0.5185 | NPC611908 |
| TTD | DAP000962 |
| DrugBank | DB01057 |
| ChEMBL | CHEMBL1201341 |
| IUPHAR/BPS | |
| PharmaGKB | PA164743139 |
| KEGG Drug | D02193 |
| PubChem CID | 10547 |
| ChEBI | 4753 |
| CAS Number |
| Molecular Weight | 256.11 |
| ALogP | 0.0511 |
| MLogP | 1.79 |
| XLogP | 0.484 |
| HDA | 3 |
| HBD | 0 |
| Rotatable Bonds | 13 |
| TPSA | 70.64 |
| RO5 Violation | 0 |