Caffeine is a prototypical example of a planar, heteroatomic bicyclic, aromatic ring compound that, although somewhat polar, exhibits limited aqueous solubility and is considered hydrophobic. Studying its hydration properties may be relevant to understanding of hydrophobic hydration and, in particular, for refining interaction between water and nucleic acids. It has been noted indeed that protons in nucleic acid purines with covalent environments similar to that of caffeine H8 atom can make interactions with hydrogen bond acceptors that in fact resemble hydrogen bonding. Here we propose to study the hydration of caffeine at high enough temperature, to have a caffeine:water ratio of 1:60, in order to extract from the NDIS experiment caffeine-water radial distribution functions with sufficient statistics.