Drug Information

Drug ID:  NPD411
Drug Name:  Triflusal
Molecular Formula:  C10H7F3O4
Canonical SMILES:  CC(=O)Oc1cc(ccc1C(=O)O)C(F)(F)F
Standard InCHI:  InChI=1S/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16)
Standard InCHIKey:  RMWVZGDJPAKBDE-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD411

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   DB08814
ChEMBL   CHEMBL1332032
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI   94721
CAS Number  322-79-2

Drug Properties

Molecular Weight  248.03
ALogP  0.7771
MLogP  1.79
XLogP  3.478
HDA  3
HBD  1
Rotatable Bonds  9
TPSA  63.6
RO5 Violation  0