Drug Information

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

  Structural Similarity Between NPASS Natural Products and NPD9043

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.


  Similar Natural Products

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

Drug Structure

External Identifiers

TTD   DAP000347
DrugBank  
ChEMBL  
IUPHAR/BPS   298
PharmaGKB  
KEGG Drug  
PubChem CID   2551
ChEBI  
CAS Number  

Drug Properties

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