Drug Information

Drug ID:  NPD1089
Drug Name:  Ibuprofen
Molecular Formula:  C13H18O2
Canonical SMILES:  CC(Cc1ccc(cc1)C(C(=O)O)C)C
Standard InCHI:  InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
Standard InCHIKey:  HEFNNWSXXWATRW-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD1089

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   DAP000780
DrugBank   DB01050
ChEMBL   CHEMBL521
IUPHAR/BPS   2713
PharmaGKB   PA449957
KEGG Drug   D00126
PubChem CID   3672
ChEBI   5855
CAS Number  15687-27-1

Drug Properties

Molecular Weight  206.13
ALogP  0.9491
MLogP  2.67
XLogP  5.342
HDA  2
HBD  1
Rotatable Bonds  8
TPSA  37.3
RO5 Violation  1