ISSN:
1573-4951
Keywords:
Aqueous solubility
;
Partition coefficient
;
Hydrophobicity
;
Group contribution method
;
Drug design
;
Structure-property correlation
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary A computer program has been developed for estimating both the partition coefficient between 1-octanol and water phases and the aqueous solubility from the structural formula. This system is an extended version of a previously described program entitled CHEMICALC for the automatic estimation of the partition coefficient. The aqueous solubility is estimated via two pathways. The first is based on the linear relationship between logarithms of the aqueous solubilities of 497 compounds and their estimated 1-octanol/water partition coefficients. In the second, combined handling of two available group contribution methods of Irmann [Chem. Ing. Tech., 37 (1965) 789] and Wakita et al. [Chem. Pharm. Bull., 34 (1986) 4663] is adopted according to compound type. Some revisions and extensions of the methods for estimating the aqueous solubility have been made in both pathways, and the accuracy of the estimated aqueous solubilities for 497 compounds is discussed.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00129753
Permalink
