Drug ID:   | NPD9043 |
Drug Name:   | Carbachol |
Molecular Formula:   | C6H14N2O2 |
Canonical SMILES:   | OC(=N)OCC[N+](C)(C)C |
Standard InCHI:   | InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1 |
Standard InCHIKey:   | VPJXQGSRWJZDOB-UHFFFAOYSA-O |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | TTD; ChEMBL; IUPHAR/BPS |
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 | 0.7027 | NPC325909 |
Remote Similarity | 0.6944 | NPC136014 |
Remote Similarity | 0.6585 | NPC1591 |
Remote Similarity | 0.6571 | NPC51414 |
Remote Similarity | 0.65 | NPC328729 |
Remote Similarity | 0.6042 | NPC195448 |
Remote Similarity | 0.5682 | NPC69179 |
Remote Similarity | 0.561 | NPC59650 |
Remote Similarity | 0.56 | NPC314598 |
Remote Similarity | 0.56 | NPC182969 |
Molecular Weight   | 147.11 |
ALogP   | -0.6446 |
MLogP   | 1.68 |
XLogP   | 0.159 |
HDA   | 3 |
HBD   | 2 |
Rotatable Bonds   | 8 |
TPSA   | 53.31 |
RO5 Violation   | 0 |