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 |
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.
High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
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 |