Drug ID:   | NPD9235 |
Drug Name:   | Acetylcholine Chloride |
Molecular Formula:   | C7H16NO2.ClH |
Canonical SMILES:   | CC(=O)OCC[N+](C)(C)C.[Cl-] |
Standard InCHI:   | InChI=1S/C7H16NO2.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1 |
Standard InCHIKey:   | JUGOREOARAHOCO-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 |
---|---|---|
High Similarity | 1.0 | NPC1591 |
Intermediate Similarity | 0.7714 | NPC59650 |
Remote Similarity | 0.6875 | NPC35816 |
Remote Similarity | 0.6875 | NPC325180 |
Remote Similarity | 0.6486 | NPC325909 |
Remote Similarity | 0.6389 | NPC136014 |
Remote Similarity | 0.6364 | NPC23508 |
Remote Similarity | 0.6216 | NPC326044 |
Remote Similarity | 0.6176 | NPC110107 |
Remote Similarity | 0.6098 | NPC229838 |
Remote Similarity | 0.6 | NPC3693 |
Remote Similarity | 0.6 | NPC41485 |
Remote Similarity | 0.6 | NPC32280 |
Remote Similarity | 0.5854 | NPC134570 |
Remote Similarity | 0.5833 | NPC166804 |
Remote Similarity | 0.5833 | NPC127134 |
Remote Similarity | 0.5833 | NPC201132 |
Remote Similarity | 0.58 | NPC295832 |
Remote Similarity | 0.58 | NPC27359 |
Remote Similarity | 0.58 | NPC198398 |
Remote Similarity | 0.5789 | NPC127696 |
Remote Similarity | 0.575 | NPC260324 |
Remote Similarity | 0.5676 | NPC143211 |
Remote Similarity | 0.5676 | NPC248233 |
Remote Similarity | 0.5625 | NPC195448 |
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 |