Advanced Chemistry Development ACD software

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

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 <... 

The log P, log D al pH 7, and pK values are from Chemical Absiracis Service. American Chemical Society, Columbus. OH. 2003, and were calculated by using Advanced Chemistry Development (ACD) Software Solaris V4.67. The pK v ues are for the most acidic HA acid and most weakly acidic BH groups. The latter represent the most basic nitrogen. Keep in mind that pK, values for HA acids that exceed 10 to 11 mean that there will be little, if any, anionic contri-... 

Octanol—water partition coefficient, expressed as log P pK and log P from calculation using advanced chemistry development (ACD) software Solaris V 8.19 (1994—2006 ACD) published in Chemical Abstracts. 

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). 

Log KoW, MP, and Kp values were calculated with the Syracuse Research Corporation (SRC, Syracuse, NY) KOWWIN, MPBPWIN, and DERMWIN software packages (SRC, Syracuse, NY, USA), respectively, using the SMILES codes of the chemicals as the input. Values of MW and ST were calculated with the Advanced Chemistry Development (ACD) ChemSketch software. 

We thank Anthony Williams, Vice President and Chief Science Officer of Advanced Chemistry Development (ACD), for donating software for IR/MS processing, which was used in four of the eight chapters it allowed us to present the data easily and in high quality. We also thank Paul Cope from Bruker BioSpin Corporation for donating NMR processing software. Without these software packages, the presentation of this book would not have been possible. 

Substance identifier no. 18039-42-4,SciFinder Scholar (2006), Calculated using advanced chemistry development (ACD/Labs) software V8.14 for Solaris (1994-2006 ACD/Labs). 

ACD/H-NMR from Advanced Chemistry Development (ACD) Labs calculates H-NMR spectra under any basic frequency. The system uses 3D molecular structure minimization and Karplus relationships to predict proton-proton coupling constants. The software recognizes spectral differences among diastereotopic protons, cis-trans isomers of alkenes, syn-anti isomers of amides, oximes, hydrazones, and nitrosa-mines. The base data set includes more than 1,000,000 experimental chemical shifts and 250,000 experimental coupling constants. To quantify intramolecular interactions in new organic structures and to predict their chemical shifts, ACD/HNMR uses an algorithm based on intramolecular interaction parameters to quantify intramolecular interactions in new organic structures and to predict their chemical shifts. 

An estimate for the differences in basicity between the pyridyl and the benzimidazol-l-yl moieties were obtained by calculating pKa values for the conjugated acids of the two hydrogen-bond acceptors in each SR. 3-(benzimi-dazol-l-yl)methylpyridine pKa = 4.71 + 0.10 and 5.72 +0.30 for pyridyl and benzimidazol-l-yl moieties, respectively. 3-(2-methylbenzimidazol-l-yl)mefhyl-pyridine pKa = 4.72 +0.10 and 5.85 + 0.18 for pyridyl and benzimidazol-l-yl moieties, respectively. Calculations were performed using Advanced Chemistry Development (ACD/Labs) Software Solaris V4.76 ( 1994-2005 ACD/Labs). 

Chemical Abstracts, American Chemical Society, calculated using Advanced Chemistry Development (ACD/Labs) Software V8.14 Ser Solaris (1994-2006... 

Fig. 19 Metabolic pathway of fluoxetine in humans, physicochemical descriptors, and toxicity model. Physicochemical properties are from (a) [66] (b) Physprop database www.syrres.com, (c) estimated with fragment method according to [11], (d) calculated using Advanced Chemistry Development (ACD/Labs) Software V8.14 for Solaris...

The Advanced Chemistry Development (ACD) presents a toolset of PC and web-based software for NMR prediction, processing, and database management also for F (>11500 spectra), P NMR (> 18 500 spectra) and for MS, IR, UV-Vis and chromatographic databases. The operation of an actual NMR spectrometer can be simulated here, allowing to choose among different spectra modes (off-resonance, y-modulation, DEPT) just as the operating frequency, the solvent and the concentration of the solute. 

The pXai values were calculated using the Advanced Chemistry Development (ACD/Labs) software VI 1.02 ( 1994-2015 ACD/Labs)... 

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