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

Drug Structure

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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