Drug Information

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

  Structural Similarity Between NPASS Natural Products and NPD9235

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
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

Drug Structure

External Identifiers

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

Drug Properties

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