Drug Information

Drug ID:  NPD900
Drug Name:  Dibutylsuccinate
Molecular Formula:  C12H22O4
Canonical SMILES:  CCCCOC(=O)CCC(=O)OCCCC
Standard InCHI:  InChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3
Standard InCHIKey:  YUXIBTJKHLUKBD-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD900

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  230.15
ALogP  -1.1388
MLogP  2.34
XLogP  2.632
HDA  4
HBD  0
Rotatable Bonds  13
TPSA  52.6
RO5 Violation  1