Drug Information

Drug ID:  NPD2798
Drug Name:  Phenprocoumon
Molecular Formula:  C18H16O3
Canonical SMILES:  CCC(c1c(O)oc2c(c1=O)cccc2)c1ccccc1
Standard InCHI:  InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,20H,2H2,1H3
Standard InCHIKey:  QNDUUBVQYBBRBW-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2798

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  280.11
ALogP  -0.6203
MLogP  3.11
XLogP  7.029
HDA  2
HBD  1
Rotatable Bonds  5
TPSA  46.53
RO5 Violation  1