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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Remote Similarity 0.5714 NPC146342
Remote Similarity 0.5714 NPC604086

Drug Structure

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