Cannabigerol (CBG) is a natural compound from cannabis with promising health benefits. However, its solid form is unstable, poorly soluble in water, and difficult to use in medicines. To solve these problems, we created new crystal forms called cocrystals, which combine CBG with other molecules to improve its properties. We discovered two new cocrystals, one with piperazine and another with tetramethylpyrazine. These new forms changed CBG’s melting point, crystal shape, and most importantly, improved how well it dissolves in water—an essential factor for effective drug absorption. By studying the crystal structures in detail, we found that certain surface properties, like electrostatic charge distribution and how the crystal interacts with water, strongly predict how well the drug will dissolve. This research provides a new way to design better pharmaceutical compounds by understanding and modifying their crystal structures.