Drug Information

Drug ID:  NPD9458
Drug Name:  Polihexanide
Molecular Formula:  C8H19N5
Canonical SMILES:  CCCCCCNC(=N)NC(=N)N
Standard InCHI:  InChI=1S/C8H19N5/c1-2-3-4-5-6-12-8(11)13-7(9)10/h2-6H2,1H3,(H6,9,10,11,12,13)
Standard InCHIKey:  VAZJLPXFVQHDFB-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9458

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 0.8974 NPC270319
Intermediate Similarity 0.8293 NPC240230
Intermediate Similarity 0.8205 NPC163099
Intermediate Similarity 0.75 NPC32934
Remote Similarity 0.6875 NPC188989
Remote Similarity 0.6744 NPC74599
Remote Similarity 0.6585 NPC320889
Remote Similarity 0.6346 NPC110136
Remote Similarity 0.6341 NPC95589
Remote Similarity 0.625 NPC152949
Remote Similarity 0.625 NPC97568
Remote Similarity 0.625 NPC253366
Remote Similarity 0.625 NPC270175
Remote Similarity 0.6226 NPC153280
Remote Similarity 0.6087 NPC326791
Remote Similarity 0.6087 NPC473035
Remote Similarity 0.5957 NPC167301
Remote Similarity 0.5938 NPC133183
Remote Similarity 0.5854 NPC193536
Remote Similarity 0.5854 NPC313882
Remote Similarity 0.5806 NPC278881
Remote Similarity 0.58 NPC223653
Remote Similarity 0.575 NPC230775
Remote Similarity 0.5714 NPC15231
Remote Similarity 0.5714 NPC319114
Remote Similarity 0.5641 NPC125872
Remote Similarity 0.5625 NPC233570
Remote Similarity 0.561 NPC27675

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  185.16
ALogP  -1.5168
MLogP  1.79
XLogP  2.483
HDA  5
HBD  5
Rotatable Bonds  10
TPSA  97.78
RO5 Violation  0