Drug Information

Drug ID:  NPD956
Drug Name:  
Molecular Formula:  C13H11NO5
Canonical SMILES:  CCn1cc(C(=O)O)c(=O)c2c1cc1OCOc1c2
Standard InCHI:  InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)
Standard InCHIKey:  KYGZCKSPAKDVKC-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD956

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   DIB009942
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   4628
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  261.06
ALogP  -0.6892
MLogP  2.23
XLogP  1.945
HDA  4
HBD  1
Rotatable Bonds  4
TPSA  76.07
RO5 Violation  0