10967/148 - QDB Compounds

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Palmer, D. S.; Llinas, A.; Morao, I.; Day, G. M.; Goodman, J. M.; Glen, R. C.; Mitchell, J. B. O. Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle. Mol. Pharmaceutics 2008, 5, 266-279.

Compound

ID:tr29
Name:phthalic acid
Description:InChI codes were generated with JChem for Excel
Labels:
CAS:
InChi Code:InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)

Properties

logS0: Intrinsic aqueous solubility as logS0 [mol/L]

ValueSource or prediction
-1.47

Palmer, D. S.; Llinas, A.; Morao, I.; Day, G. M.; Goodman, J. M.; Glen, R. C.; Mitchell, J. B. O. Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle. Molecular Pharmaceutics 2008, 5, 266-279. http://dx.doi.org/10.1021/mp7000878

-2.27

Eq8: Model for drugs or drug precursors (Training set)

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