Pharmaceutical properties ranking

Other important applications include the generation of a model to predict thermodynamic water solubility (Cruciani et al. 2003). This model is based on consistent solubility data from literature plus additional measurements for 970 compounds. Its quality allows to differentiate between very poorly/poorly/medium/ highly and very highly soluble molecules while exact rankings within individual classes are not possible. However, given the different factors influencing experimental thermodynamic solubility data, it is not likely that significantly improved models for this key property in pharmaceutical sciences can be derived. 

When inadequate in vivo exposure or PK properties are observed, pharmaceutical profiles can be used to troubleshoot the cause of poor in vivo exposure or PK [26]. Assays for solubility, permeability, and stability (metabolic, plasma, acid) can help to track down the inadequate properties responsible for poor in vivo performance. Property optimization synthesis can then be initiated. Subsequent series analogs can be assayed to rank order compounds by properties for subsequent in vivo tests, in order to give the highest likelihood of success. Often animal studies are expensive and time-consuming, especially if they are performed using the animal activity model. Simple in vitro profiling assays can provide information for improved decisions and efficiency. 

Despite all their limitations, such predictions of skin permeability may be valuable and have several important potential uses. Ranking of drugs in order of potential dermal penetration is probably the most valuable use in the pharmaceutical field. For example, in situations where it is necessary to predict the dermal penetration potential for a series of homologous or closely related drugs, it is possible to rank the compounds using theoretical calculations. However, in order to validate the calculated values, it is essential to experimentally determine the skin permeation properties of several representative compounds of the group in a relevant vehicle. 

Rogers, T.L. et al. Investigation and Rank-Ordering of Hypromellose 2208 Properties Impacting Modified Release Performance of a Hydrophilic Matrix Tablet, American Association of Pharmaceutical Scientists Washington, DC, 2011. 

The suitability of MBP technology depends on the physicochemical properties of drug or API active pharmaceutical ingredients (API) and polymer. As mentioned earlier, the stabilization of amorphous form in the ASD is attained by the physical and chemical interactions between drug and polymer. The strength of various interactions is ranked as electrostatic interactions > hydrogen bonding > Van der Waal s dispersion forces. The fact that MBP process uses ionic polymers helps to... 

Aqueous solubility (fV) has long been recognized as another key molecular property in pharmaceutical and chemical sciences. It can provide another criterion to rank drug candidates or to eliminate those candidates that are unlikely to become useful drugs. We have also developed a molecular orbital calculation-based log fV model (BLOGW) [5] based on the same idea as our similar log Po/w model (BLOGP). After collecting log If values of 331... 

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