10967/148 - QDB Compounds

QsarDB Repository

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:tr2
Name:acetanilide
Description:InChI codes were generated with JChem for Excel
Labels:
CAS:
InChi Code:InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)

Properties

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

ValueSource or prediction
-1.4

Rytting, E.; Lentz, K. A.; Chen, X.-Q.; Qian, F.; Venkatesh, S. Aqueous and cosolvent solubility data for drug-like organic compounds. The AAPS Journal 2005, 7, E78-E105. http://dx.doi.org/10.1208/aapsj070110

-1.33

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

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