Advanced Chemistry Development

ChemSketch is a professional software package that is available free of charge from Advanced Chemistry Development Inc. (ACD). Besides the editor, it has several modules (ACD/Dictionary, ACD/Tautomers), extensions, and add-ins concerning the calculation of physicochemical properties, input of spectra and chromatograms, naming of molecules, and a viewer. 

Advanced Chemistry Development Inc., Toronto, Canada. ACD/Solubility DB computer program, http //www.acdlabs. com. 

ACD/LogP Advanced Chemistry Development http //www.acdlabs.com... 

Advanced Chemistry Development (ACD) Software Solaris V4 (1994-2004) www.scifinder.scholar.com. 

Advanced Chemistry Development (ACD, Inc., Toronto, Ontario, Canada) software package version 8.0 was used to display the data as reconstructed mass spectra (Figure 10.6), as well as reflect spectra for comparison purposes (Figure 10.7) and display peaks that were not common between two spectra (Figure 10.8). 

A classic pharmaceutical science textbook might have defined poor solubility as anything below a solubility of 1 g mL-1 (2 mol L-1 solution for a molecular weight of 500 Da) at pH 6.5 (or pH 7). This classic view is reflected in the Chemical Abstracts SciFinder 2001 solubility range definitions for solubility calculated using Advanced Chemistry Development (ACD) Software Solaris V4.67. These semi-quantitative ranges for molar solubility are very soluble, 1 mol L 1 < solubility soluble, 0.1 mol L 1 < solubility < 1 mol L 1 slightly soluble, 0.01 mol L 1 <... 

Advanced Chemistry Development Inc. has built a sizeable proton chemical shift database derived from published spectra (most commonly in CDCI3 solution). Their H NMR predictor programme accesses this database and allows the prediction of chemical shifts. Whilst this software takes account of geometry in calculating scalar couplings, in predicting chemical shifts it essentially treats the structure as planar. It would therefore seem doomed to failure. However, if closely related compounds, run at infinite dilution and in the same solvent, are present in the database, the conformation is implied and the results can be quite accurate. Of course, the results will not be reliable if sub-structures are not well represented within the database and the wide dispersion of errors (dependent on whether a compound is represented or not) can cause serious problems in structure confirmation (later). ACD are currently revising their strict adherence to HOSE codes for sub-structure identification and this will hopefully remove infrequent odd sub-structure selections made currently. 

Advanced Chemistry Development Inc., 90 Adelaide Street W., Suite 702, Toronto, Ontario,... 

The partition coefficient of cortisone was calculated using the predictive program of Advanced Chemistry Development Laboratories, yielding a value of log P = 1.27 0.52 [183]. Similarly, a theoretical log P value of 1.42 0.55 was calculated for cortisone acetate. 

FIGURE 1.16 pH-Solubility profile of atorvastatin calcium, as predicted using the advanced chemistry development program. 

Using the Advanced Chemistry Development Physical Chemistry program, the pKa of clopidogrel has been calculated as 4.56 0.20. 

Figure 5.4 Visualization of molecular fragments using a lasso tool. The lasso tool is used to identify a particular fragment, and if a signal corresponding to its mass is present in the spectrum, the fragment is highlighted and the corresponding assignment is added to an assignment table. (Courtesy of Advanced Chemistry Development, Toronto, Ontario, Canada.)...

Using the ACD PhysChem program (Advanced Chemistry Development, Toronto CA), the pH dependence of the distribution coefficient of aspartame acid was calculated. The values are plotted in Figure 1, which demonstrate the hydrophilic nature of the compound. 

The pH dependence of the aqueous solubility was calculated using the ACD Solubility Suite 6.0 program (Advanced Chemistry Development, Toronto Canada), and is shown in Figure 1. It is predicted that although the drug exhibits very low solubility at low pH, its solubility dramatically increases at high pH. 

Using the ACD PhysChem computational program (version 6.0, Advanced Chemistry Development, Toronto, Canada), the pKa of the carboxylate... 

As would be anticipated for a carboxylic acid, mandelic acid is known to exhibit a pH strong dependence in its aqueous solubility. This pH dependence was calculated using the solubility module of the ACD PhysChem computational program (version 6.0, Advanced Chemistry Development, Toronto, Canada), and these results are plotted in Figure 1. The results indicate that mandelic acid will be freely soluble in basic solution, which would be interpreted to imply that the sodium salt would be freely soluble as well. 

The H-NMR spectrum of mandelic acid is fairly simple, and its resonance bands and assignments are summarized in Table 4. The 13C-NMR spectrum is also simple, and the analogous information is also summarized in Table 4. The information was calculated using the SpecManager Program (Advanced Chemistry Development, Toronto, Canada). 

---