Drug Information

Drug ID:  NPD561
Drug Name:  Chloroguanide
Molecular Formula:  C11H16ClN5
Canonical SMILES:  CC(NC(=N)NC(=N)Nc1ccc(cc1)Cl)C
Standard InCHI:  InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)
Standard InCHIKey:  SSOLNOMRVKKSON-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD561

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 0.9273 NPC125416
Intermediate Similarity 0.7411 NPC317642
Intermediate Similarity 0.7404 NPC134825
Intermediate Similarity 0.7304 NPC474430
Intermediate Similarity 0.7154 NPC469949
Remote Similarity 0.6855 NPC314141
Remote Similarity 0.6789 NPC229477
Remote Similarity 0.6549 NPC240134
Remote Similarity 0.6475 NPC313362
Remote Similarity 0.6471 NPC321053
Remote Similarity 0.6444 NPC252794
Remote Similarity 0.6397 NPC145754
Remote Similarity 0.6364 NPC291610
Remote Similarity 0.6321 NPC301874
Remote Similarity 0.632 NPC77294
Remote Similarity 0.625 NPC271732
Remote Similarity 0.6186 NPC469330
Remote Similarity 0.6174 NPC297532
Remote Similarity 0.6099 NPC476685
Remote Similarity 0.6099 NPC476687
Remote Similarity 0.6099 NPC476689
Remote Similarity 0.608 NPC313810
Remote Similarity 0.6042 NPC325599
Remote Similarity 0.6016 NPC326792
Remote Similarity 0.6015 NPC313449
Remote Similarity 0.6 NPC204141
Remote Similarity 0.5985 NPC288232
Remote Similarity 0.5982 NPC307456
Remote Similarity 0.5956 NPC475915
Remote Similarity 0.595 NPC471320
Remote Similarity 0.595 NPC471319
Remote Similarity 0.594 NPC313673
Remote Similarity 0.5938 NPC164802
Remote Similarity 0.5938 NPC302790
Remote Similarity 0.5935 NPC316435
Remote Similarity 0.5932 NPC92689
Remote Similarity 0.5926 NPC66775
Remote Similarity 0.5917 NPC322040
Remote Similarity 0.5897 NPC476464
Remote Similarity 0.589 NPC216159
Remote Similarity 0.5882 NPC317564
Remote Similarity 0.5877 NPC15839
Remote Similarity 0.5873 NPC328877
Remote Similarity 0.5868 NPC108339
Remote Similarity 0.5859 NPC20322
Remote Similarity 0.5856 NPC12857
Remote Similarity 0.585 NPC125746
Remote Similarity 0.5812 NPC262295
Remote Similarity 0.58 NPC476454
Remote Similarity 0.5763 NPC30445
Remote Similarity 0.5763 NPC111233
Remote Similarity 0.5736 NPC79618
Remote Similarity 0.5736 NPC434
Remote Similarity 0.5735 NPC320656
Remote Similarity 0.5714 NPC109787
Remote Similarity 0.5714 NPC187036
Remote Similarity 0.5714 NPC173991
Remote Similarity 0.569 NPC169016
Remote Similarity 0.5685 NPC313352
Remote Similarity 0.568 NPC75496
Remote Similarity 0.5667 NPC315348
Remote Similarity 0.5667 NPC191444
Remote Similarity 0.5667 NPC32002
Remote Similarity 0.5658 NPC42483
Remote Similarity 0.5647 NPC471609
Remote Similarity 0.5633 NPC120070
Remote Similarity 0.5625 NPC98269
Remote Similarity 0.5625 NPC325662

Drug Structure

External Identifiers

TTD   DAP000634
DrugBank   DB01131
ChEMBL   CHEMBL1377
IUPHAR/BPS  
PharmaGKB   PA451124
KEGG Drug  
PubChem CID   6178111
ChEBI   8455
CAS Number  500-92-5

Drug Properties

Molecular Weight  253.11
ALogP  0.3688
MLogP  2.01
XLogP  3.769
HDA  5
HBD  5
Rotatable Bonds  9
TPSA  83.79
RO5 Violation  0