Drug Information

Drug ID:  NPD5245
Drug Name:  Chlorhexidine
Molecular Formula:  C22H30Cl2N10
Canonical SMILES:  N=C(NC(=N)Nc1ccc(cc1)Cl)NCCCCCCNC(=N)NC(=N)Nc1ccc(cc1)Cl
Standard InCHI:  InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
Standard InCHIKey:  GHXZTYHSJHQHIJ-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD5245

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 NPC125416
Intermediate Similarity 0.7328 NPC469949
Intermediate Similarity 0.7155 NPC317642
Intermediate Similarity 0.7059 NPC474430
Intermediate Similarity 0.7 NPC229477
Remote Similarity 0.6972 NPC134825
Remote Similarity 0.6641 NPC314141
Remote Similarity 0.6618 NPC252794
Remote Similarity 0.6569 NPC145754
Remote Similarity 0.6466 NPC240134
Remote Similarity 0.6423 NPC291610
Remote Similarity 0.6403 NPC321053
Remote Similarity 0.627 NPC313362
Remote Similarity 0.6207 NPC325599
Remote Similarity 0.6194 NPC313449
Remote Similarity 0.6165 NPC288232
Remote Similarity 0.6131 NPC475915
Remote Similarity 0.6124 NPC77294
Remote Similarity 0.6124 NPC302790
Remote Similarity 0.6091 NPC301874
Remote Similarity 0.6066 NPC108339
Remote Similarity 0.6063 NPC328877
Remote Similarity 0.6058 NPC317564
Remote Similarity 0.6047 NPC79618
Remote Similarity 0.6047 NPC434
Remote Similarity 0.6019 NPC271732
Remote Similarity 0.5966 NPC297532
Remote Similarity 0.5948 NPC204141
Remote Similarity 0.5931 NPC476689
Remote Similarity 0.5931 NPC476687
Remote Similarity 0.5931 NPC476685
Remote Similarity 0.5912 NPC320656
Remote Similarity 0.5906 NPC125746
Remote Similarity 0.5897 NPC169016
Remote Similarity 0.5896 NPC187036
Remote Similarity 0.5878 NPC164802
Remote Similarity 0.5873 NPC316435
Remote Similarity 0.5868 NPC191444
Remote Similarity 0.5854 NPC469330
Remote Similarity 0.5854 NPC322040
Remote Similarity 0.585 NPC313352
Remote Similarity 0.5849 NPC476464
Remote Similarity 0.5785 NPC176858
Remote Similarity 0.5778 NPC296163
Remote Similarity 0.5769 NPC313810
Remote Similarity 0.5769 NPC109787
Remote Similarity 0.576 NPC471319
Remote Similarity 0.576 NPC471320
Remote Similarity 0.5733 NPC216159
Remote Similarity 0.5725 NPC192209
Remote Similarity 0.5724 NPC32002
Remote Similarity 0.5724 NPC315348
Remote Similarity 0.5714 NPC66775
Remote Similarity 0.5703 NPC326792
Remote Similarity 0.568 NPC329430
Remote Similarity 0.5673 NPC314919
Remote Similarity 0.5652 NPC313673
Remote Similarity 0.5645 NPC108800
Remote Similarity 0.5641 NPC307456
Remote Similarity 0.5621 NPC2823
Remote Similarity 0.561 NPC470203
Remote Similarity 0.561 NPC92689
Remote Similarity 0.5605 NPC143872

Drug Structure

External Identifiers

TTD   DAP001326
DrugBank   DB00878
ChEMBL   CHEMBL790
IUPHAR/BPS  
PharmaGKB   PA164776863
KEGG Drug   D07668
PubChem CID   9552079
ChEBI   3614
CAS Number  55-56-1

Drug Properties

Molecular Weight  504.20
ALogP  -0.4956
MLogP  2.56
XLogP  6.994
HDA  10
HBD  10
Rotatable Bonds  19
TPSA  167.58
RO5 Violation  3