Drug Information

Drug ID:  NPD2696
Drug Name:  
Molecular Formula:  C17H32NO2
Canonical SMILES:  CCCC(C(=O)OC1C[C@@H]2CC[C@H](C1)[N+]2(C)C)CCC
Standard InCHI:  InChI=1S/C17H32NO2/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4/h13-16H,5-12H2,1-4H3/q+1/t14-,15+,16?
Standard InCHIKey:  XGGHHHBGPSNXFE-XYPWUTKMSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2696

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   DAP000837
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   657201
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  282.24
ALogP  -2.7405
MLogP  3
XLogP  3.848
HDA  2
HBD  0
Rotatable Bonds  11
TPSA  26.3
RO5 Violation  0