Drug Information

Drug ID:  NPD3734
Drug Name:  Cetrimonium
Molecular Formula:  C19H42N
Canonical SMILES:  CCCCCCCCCCCCCCCC[N+](C)(C)C
Standard InCHI:  InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1
Standard InCHIKey:  RLGQACBPNDBWTB-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD3734

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 0.7879 NPC323644
Intermediate Similarity 0.75 NPC326791
Intermediate Similarity 0.75 NPC473035
Intermediate Similarity 0.7297 NPC471575
Intermediate Similarity 0.7297 NPC471440
Intermediate Similarity 0.7027 NPC166030
Remote Similarity 0.6923 NPC15231
Remote Similarity 0.6875 NPC313882
Remote Similarity 0.6486 NPC74599
Remote Similarity 0.641 NPC167301
Remote Similarity 0.625 NPC256060
Remote Similarity 0.6207 NPC258096
Remote Similarity 0.6098 NPC141914
Remote Similarity 0.6071 NPC26229
Remote Similarity 0.6071 NPC154477
Remote Similarity 0.6071 NPC239406
Remote Similarity 0.6071 NPC26974
Remote Similarity 0.6071 NPC77249
Remote Similarity 0.5938 NPC287807
Remote Similarity 0.5882 NPC270175
Remote Similarity 0.5833 NPC320889
Remote Similarity 0.5745 NPC201713
Remote Similarity 0.5714 NPC89422
Remote Similarity 0.5667 NPC329501
Remote Similarity 0.5625 NPC125872

Drug Structure

External Identifiers

TTD  
DrugBank   DB01718
ChEMBL   CHEMBL1183605
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D03454
PubChem CID  
ChEBI   39561
CAS Number  

Drug Properties

Molecular Weight  284.33
ALogP  -5.1061
MLogP  3.44
XLogP  8.05
HDA  0
HBD  0
Rotatable Bonds  19
TPSA  0
RO5 Violation  2