Drug Information

Drug ID:  NPD1115
Drug Name:  Etozoline
Molecular Formula:  C13H20N2O3S
Canonical SMILES:  CCOC(=O)/C=C1/SC(C(=O)N1C)N1CCCCC1
Standard InCHI:  InChI=1S/C13H20N2O3S/c1-3-18-11(16)9-10-14(2)12(17)13(19-10)15-7-5-4-6-8-15/h9,13H,3-8H2,1-2H3/b10-9+
Standard InCHIKey:  ZCKKHYXUQFTBIK-MDZDMXLPSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD1115

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

Similarity Level Similarity Score Natural Product ID
Remote Similarity 0.5728 NPC474985

Drug Structure

External Identifiers

TTD  
DrugBank   DB08982
ChEMBL   CHEMBL330829
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI   553487
CAS Number  73-09-6

Drug Properties

Molecular Weight  284.12
ALogP  1.00E-04
MLogP  2.23
XLogP  1.032
HDA  5
HBD  0
Rotatable Bonds  6
TPSA  75.15
RO5 Violation  0