Drug Information

Drug ID:  NPD62
Drug Name:  Magnesium Levulinate
Molecular Formula:  2C5H8O3.Mg
Canonical SMILES:  [O-]C(=O)CCC(=O)C.[O-]C(=O)CCC(=O)C.[Mg+2]
Standard InCHI:  InChI=1S/2C5H8O3.Mg/c2*1-4(6)2-3-5(7)8;/h2*2-3H2,1H3,(H,7,8);/q;;+2/p-2
Standard InCHIKey:  RECCGACJWKEPOU-UHFFFAOYSA-L
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD62

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  115.04
ALogP  -1.1019
MLogP  1.68
XLogP  -0.926
HDA  3
HBD  0
Rotatable Bonds  5
TPSA  57.2
RO5 Violation  0