Characterization and Chemical Structure

The active molecule Hydro Hydroxy Phenantrene (HHP) features a rigid polycyclic skeleton based on the phenanthrene core, appropriately functionalized to optimize pharmacological interaction.

Double Bonds Assignment

The correct mapping of chemical bonds highlights the precise conjugation of the system:

• C2-C3: Connection present in the saturated/partially saturated side ring.
• C5-C10: Fundamental junction bond for the central aromatic system.
• C6-C7: Double bond in the ring carrying the hydroxyl group.
• C8-C9: Integral part of the central conjugated system that stabilizes the core of the molecule.

Physico-Chemical Profile and Lipophilicity

The structural balance gives the molecule an estimated LogP of 3.48. This value, perfectly aligned with Lipinski's rule of 5, indicates an optimal lipophilicity to effectively cross the Blood-Brain Barrier (BBB), making the compound an ideal candidate for Central Nervous System (CNS) targeting.

Molecular Model & Structure