Drug Information

Drug ID:  NPD1358
Drug Name:  Cinoxate
Molecular Formula:  C14H18O4
Canonical SMILES:  CCOCCOC(=O)/C=C/c1ccc(cc1)OC
Standard InCHI:  InChI=1S/C14H18O4/c1-3-17-10-11-18-14(15)9-6-12-4-7-13(16-2)8-5-12/h4-9H,3,10-11H2,1-2H3/b9-6+
Standard InCHIKey:  CMDKPGRTAQVGFQ-RMKNXTFCSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1358

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

Drug Properties

Molecular Weight  250.12
ALogP  0.44
MLogP  2.56
XLogP  2.959
HDA  3
HBD  0
Rotatable Bonds  10
TPSA  44.76
RO5 Violation  0