Drug Information| Drug ID: | NPD9236 |
| Drug Name: | Acetylcholine |
| Molecular Formula: | C7H16NO2 |
| Canonical SMILES: | CC(=O)OCC[N+](C)(C)C |
| Standard InCHI: | "InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1" |
| Standard InCHIKey: | OIPILFWXSMYKGL-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD9236Similarity 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 | NPC309862 |
| High Similarity | 1.0 | NPC611908 |
| Remote Similarity | 0.52 | NPC321454 |
| Remote Similarity | 0.5185 | NPC612006 |
| Molecular Weight | 146.12 |
| ALogP | -1.195 |
| MLogP | 1.9 |
| XLogP | -0.097 |
| HDA | 2 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| TPSA | 26.3 |
| RO5 Violation | 0 |