Aqueous and cosolvent solubility data for drug-like organic compounds
Recently 2 QSPR-based in silico models were developed in our laboratories to predict the aqueous and non-aqueous solubility of drug-like organic compounds. For the intrinsic aqueous solubility model, a set of 321 structurally diverse drugs was collected from literature for the analysis. For the PEG...
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| Veröffentlicht in: | The AAPS journal 2005-04, Vol.7 (1), p.E78-105 |
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| creator | Rytting, Erik Lentz, Kimberley A Chen, Xue-Qing Qian, Feng Vakatesh, Srini |
| description | Recently 2 QSPR-based in silico models were developed in our laboratories to predict the aqueous and non-aqueous solubility of drug-like organic compounds. For the intrinsic aqueous solubility model, a set of 321 structurally diverse drugs was collected from literature for the analysis. For the PEG 400 cosolvent model, experimental data for 122 drugs were obtained by a uniform experimental procedure at 4 volume fractions of PEG 400 in water, 0%, 25%, 50%, and 75%. The drugs used in both models represent a wide range of compounds, with log P values from -5 to 7.5, and molecular weights from 100 to >600 g/mol. Because of the standardized procedure used to collect the cosolvent data and the careful assessment of quality used in obtaining literature data, both data sets have potential value for the scientific community for use in building various models that require experimental solubility data. |
| doi_str_mv | 10.1208/aapsj070110 |
| format | Article |
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For the intrinsic aqueous solubility model, a set of 321 structurally diverse drugs was collected from literature for the analysis. For the PEG 400 cosolvent model, experimental data for 122 drugs were obtained by a uniform experimental procedure at 4 volume fractions of PEG 400 in water, 0%, 25%, 50%, and 75%. The drugs used in both models represent a wide range of compounds, with log P values from -5 to 7.5, and molecular weights from 100 to >600 g/mol. 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| subjects | Chromatography, High Pressure Liquid Drug Evaluation, Preclinical Organic Chemicals - pharmacokinetics Polyethylene Glycols - pharmacokinetics Quantitative Structure-Activity Relationship Solubility Solvents - pharmacokinetics |
| title | Aqueous and cosolvent solubility data for drug-like organic compounds |
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