Drug Information

Drug ID:  NPD9229
Drug Name:  Bethanechol
Molecular Formula:  C7H16N2O2
Canonical SMILES:  CC(C[N+](C)(C)C)OC(=N)O
Standard InCHI:  InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1
Standard InCHIKey:  NZUPCNDJBJXXRF-UHFFFAOYSA-O
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD9229

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
Remote Similarity 0.6222 NPC1591
Remote Similarity 0.619 NPC325909
Remote Similarity 0.6098 NPC136014
Remote Similarity 0.5814 NPC141902
Remote Similarity 0.5789 NPC471917
Remote Similarity 0.5778 NPC328729
Remote Similarity 0.575 NPC51414
Remote Similarity 0.5714 NPC35816
Remote Similarity 0.5714 NPC325180
Remote Similarity 0.566 NPC81384
Remote Similarity 0.5636 NPC295832
Remote Similarity 0.5636 NPC198398
Remote Similarity 0.5636 NPC27359

Drug Structure

External Identifiers

TTD   DAP000263
DrugBank   DB01019
ChEMBL   CHEMBL1482
IUPHAR/BPS   297
PharmaGKB   PA448613
KEGG Drug  
PubChem CID   2370
ChEBI   3084
CAS Number  674-38-4

Drug Properties

Molecular Weight  161.13
ALogP  -0.6553
MLogP  1.79
XLogP  0.619
HDA  3
HBD  2
Rotatable Bonds  9
TPSA  53.31
RO5 Violation  0