Influence of Molecular Flexibility and Polar Surface Area Metrics on Oral Bioavailability in the Rat

The relationship of rotatable bond count (N rot) and polar surface area (PSA) with oral bioavailability in rats was examined for 434 Pharmacia compounds and compared with an earlier report from Veber et al. (J. Med. Chem. 2002, 45, 2615). N rot and PSA were calculated with QikProp or Cerius2. The re...

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Bibliographic Details
Published in:	Journal of medicinal chemistry Vol. 47; no. 24; pp. 6104 - 6107
Main Authors:	Lu, Jing J, Crimin, Kimberly, Goodwin, Jay T, Crivori, Patrizia, Orrenius, Christian, Xing, Li, Tandler, Peter J, Vidmar, Thomas J, Amore, Benny M, Wilson, Alan G. E, Stouten, Pieter F. W, Burton, Philip S
Format:	Journal Article
Language:	English
Published:	Washington, DC American Chemical Society 18-11-2004
Subjects:	Administration, Oral Animals Biological and medical sciences Biological Availability General pharmacology Medical sciences Molecular Structure Pharmaceutical Preparations - administration & dosage Pharmaceutical Preparations - chemistry Pharmaceutical Preparations - metabolism Pharmacology. Drug treatments Physicochemical properties. Structure-activity relationships Rats Structure-Activity Relationship Vertebrata Molecular flexibility Mammalia Rat Animal Rodentia Oral administration Property structure relationship Bioavailability Surface area Pharmacokinetics
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