Investigation of COSMO-SAC model for solubility and cocrystal formation of pharmaceutical compounds was written by Mahmoudabadi, Samane Zarei;Pazuki, Gholamreza. And the article was included in Scientific Reports in 2020.Electric Literature of C22H26N2O2 This article mentions the following:
In this study, a predictive model named COSMO-SAC was investigated in solid/liquid equilibrium for pharmaceutical compounds The examined properties were the solubility of drug in the pure and mixed solvents, octanol/water partition coefficient, and cocrystal formation. The results of the original COSMO-SAC model (COSMO-SAC (2002)) was compared with a semi-predictive model named Flory-Huggins model and a revised version of the COSMO-SAC (COSMO-SAC (2010)). The results indicated the acceptable accuracy of the COSMO-SAC (2002) in the considered scope. The results emphasized on the suitability of the COSMO-SAC model for simple mols. containing C, H, and O by covalent and hydrogen bonding interactions. Applicability of the COSMO-SAC for more complicated mols. made of various functional groups such as COO and COOH doubly requires more modification in the COSMO-SAC. In the experiment, the researchers used many compounds, for example, (41S,13aS)-Ethyl 13a-ethyl-2,3,41,5,6,13a-hexahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridine-12-carboxylate (cas: 42971-09-5Electric Literature of C22H26N2O2).
(41S,13aS)-Ethyl 13a-ethyl-2,3,41,5,6,13a-hexahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridine-12-carboxylate (cas: 42971-09-5) belongs to naphthyridine derivatives. Six naphthyridine isomers exist, based on the positions of the nitrogen atoms; they can be in the 1,5, 1,6, 1,7, 1,8, 2,6, or 2,7 positions. Transition metal complexes of 1,5-naphthyridine (1,5-napy) seems to form one-dimensional coordination polymers with the ligand acting as bidentate in a “stepped” bridging fashion.Electric Literature of C22H26N2O2
Referemce:
1,8-Naphthyridine – Wikipedia,
1,8-Naphthyridine | C8H6N2 – PubChem