Drug Information

Drug ID:  NPD8832
Drug Name:  Tisopurine
Molecular Formula:  C5H4N4S
Canonical SMILES:  Sc1ncnc2c1c[nH]n2
Standard InCHI:  InChI=1S/C5H4N4S/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
Standard InCHIKey:  PYAOPMWCFSVFOT-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8832

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 0.8045 NPC321929
Remote Similarity 0.697 NPC189314
Remote Similarity 0.6716 NPC68938
Remote Similarity 0.6589 NPC222061
Remote Similarity 0.626 NPC18335
Remote Similarity 0.622 NPC476128
Remote Similarity 0.6048 NPC326364
Remote Similarity 0.6037 NPC321393
Remote Similarity 0.6031 NPC87981
Remote Similarity 0.6031 NPC174114
Remote Similarity 0.5912 NPC4837
Remote Similarity 0.5912 NPC312187
Remote Similarity 0.5762 NPC57279
Remote Similarity 0.5735 NPC163105
Remote Similarity 0.5629 NPC104011

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  152.02
ALogP  0.0906
MLogP  1.46
XLogP  0.599
HDA  4
HBD  1
Rotatable Bonds  1
TPSA  93.26
RO5 Violation  0