Drug Information

Drug ID:  NPD8826
Drug Name:  Allopurinol Sodium
Molecular Formula:  C5H4N4O.Na
Canonical SMILES:  [O-]c1ncnc2c1c[nH]n2.[Na+]
Standard InCHI:  InChI=1S/C5H4N4O.Na/c10-5-3-1-8-9-4(3)6-2-7-5;/h1-2H,(H2,6,7,8,9,10);/q;+1/p-1
Standard InCHIKey:  PTJRZVJXXNYNLN-UHFFFAOYSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8826

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 0.9431 NPC321929
Intermediate Similarity 0.7013 NPC321393
Remote Similarity 0.6905 NPC163105
Remote Similarity 0.6692 NPC329046
Remote Similarity 0.6667 NPC75844
Remote Similarity 0.6642 NPC68938
Remote Similarity 0.6412 NPC27699
Remote Similarity 0.6364 NPC14330
Remote Similarity 0.6319 NPC287876
Remote Similarity 0.6183 NPC18335
Remote Similarity 0.6122 NPC57279
Remote Similarity 0.6074 NPC312187
Remote Similarity 0.6074 NPC4837
Remote Similarity 0.5972 NPC248007
Remote Similarity 0.5968 NPC326364
Remote Similarity 0.5954 NPC174114
Remote Similarity 0.5954 NPC87981
Remote Similarity 0.5878 NPC246193
Remote Similarity 0.5764 NPC139776
Remote Similarity 0.5724 NPC5707
Remote Similarity 0.5704 NPC189314
Remote Similarity 0.5704 NPC476564
Remote Similarity 0.5649 NPC476128
Remote Similarity 0.5649 NPC314646
Remote Similarity 0.5613 NPC62151

Drug Structure

External Identifiers

TTD  
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ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
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Drug Properties

Molecular Weight  135.03
ALogP  -1.2145
MLogP  1.46
XLogP  -0.252
HDA  4
HBD  1
Rotatable Bonds  1
TPSA  77.52
RO5 Violation  0