Drug ID:   | NPD9680 |
Drug Name:   | Echothiophate Iodide |
Molecular Formula:   | C9H23NO3PS.HI |
Canonical SMILES:   | CCOP(=O)(SCC[N+](C)(C)C)OCC.[I-] |
Standard InCHI:   | InChI=1S/C9H23NO3PS.HI/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5;/h6-9H2,1-5H3;1H/q+1;/p-1 |
Standard InCHIKey:   | OVXQHPWHMXOFRD-UHFFFAOYSA-M |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | ChEMBL |
Similarity 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.
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 | 0.7083 | NPC470234 |
Remote Similarity | 0.625 | NPC81384 |
Remote Similarity | 0.5789 | NPC120097 |
Remote Similarity | 0.566 | NPC473872 |
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 |