Estimating log P with atom/fragments and water solubility with log P

Authors
Meylan, WM Howard, PH
Citation
Wm. Meylan et Ph. Howard, Estimating log P with atom/fragments and water solubility with log P, PERSP DR D, 19(1), 2000, pp. 67-84
Citations number
13
Categorie Soggetti
Pharmacology & Toxicology
Journal title
PERSPECTIVES IN DRUG DISCOVERY AND DESIGN
ISSN journal
09282866 → ACNP
Volume
19
Issue
1
Year of publication
2000
Pages
67 - 84
Database
ISI
SICI code
0928-2866(2000)19:1<67:ELPWAA>2.0.ZU;2-N
Abstract
An atom/fragment contribution method that predicts log P is described. Coef ficient values for 150 atom/fragments and 250 correction factors have been derived from a training set of 2473 compounds. When applied to an independe nt validation set of 10589 compounds, the method estimates log P with excel lent accuracy (correlation coefficient r(2) of 0.943, standard deviation of 0.473, and absolute mean error of 0.354). A method that predicts water sol ubility from log P is also described.