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  • Title: Influence of molecular flexibility and polar surface area metrics on oral bioavailability in the rat.
    Author: Lu JJ, Crimin K, Goodwin JT, Crivori P, Orrenius C, Xing L, Tandler PJ, Vidmar TJ, Amore BM, Wilson AG, Stouten PF, Burton PS.
    Journal: J Med Chem; 2004 Nov 18; 47(24):6104-7. PubMed ID: 15537364.
    Abstract:
    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 resulting correlations depended on the calculation method and the therapeutic class within the data superset. These results underscore that such generalizations must be used with caution.
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