Application of the lateral/facial protection model to a new molecule, iobitridol.

RATIONALE AND OBJECTIVES

The author applies the model quantifying lateral/facial protection of the benzene ring of monomer nonionic contrast media molecules to a new molecule, iobitridol, to confirm the validity of the model and the importance of the facial/lateral protection in the design theory.

MATERIALS AND METHODS

A tridimensional model of iobitridol was built, the appropriate measurements were taken, and the previously proposed parameter, COMB-C, was calculated. With the linear regression equation calculated on the basis of the data of six other molecules (and COMB-C as the independent variable), the log-p was calculated prospectively and compared with the known experimental log-p.

RESULTS

It was found that the calculated log-p matches the experimental log-p.

CONCLUSIONS

The proposed model describing the overall distribution of hydrophilic groups around the benzene ring accurately predicts the log-p of a new molecule, thereby confirming the validity of the model.