Drug Information

Drug ID:  NPD648
Drug Name:  
Molecular Formula:  C11H8ClNO4
Canonical SMILES:  COC(=O)c1c(O)nc2c(c1O)ccc(c2)Cl
Standard InCHI:  InChI=1S/C11H8ClNO4/c1-17-11(16)8-9(14)6-3-2-5(12)4-7(6)13-10(8)15/h2-4H,1H3,(H2,13,14,15)
Standard InCHIKey:  GEUWRNTWGHPTPU-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD648

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   DNC012271
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   54695867
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  253.01
ALogP  -0.1651
MLogP  2.01
XLogP  1.903
HDA  3
HBD  2
Rotatable Bonds  6
TPSA  79.65
RO5 Violation  0