Drug Information

Drug ID:  NPD180
Drug Name:  
Molecular Formula:  C10H11NO3
Canonical SMILES:  CCOC(=O)CC(=O)c1ccccn1
Standard InCHI:  InChI=1S/C10H11NO3/c1-2-14-10(13)7-9(12)8-5-3-4-6-11-8/h3-6H,2,7H2,1H3
Standard InCHIKey:  FQHXWZMJALFSJJ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD180

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   DCL000787
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   2736461
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  193.07
ALogP  0.0326
MLogP  2.12
XLogP  1.815
HDA  4
HBD  0
Rotatable Bonds  6
TPSA  56.26
RO5 Violation  0