Table 2.

Predicted ADME and molecular properties for compound 4.

CNS	MW	SASA	Volume	donorHB	accptHB	QPlogPo/w	QPlogS
0	358.436	746.494	1264.897	1.500	7.700	2.888	−3.982
QPPCaco	QPlogBB	metab	% HOA	PSA	ROF	ROT
261.504	−0.895	4	87.1240	67.634	0	0

CNS: Predicted central nervous system activity on a scale from −2 (inactive) to +2 (active). MW: Molecular weight of the molecule (130.0–725.0). SASA: Total solvent accessible surface area, in square angstroms, using a probe with a radius of 1.4 Å. volume: Total solvent-accessible volume, in cubic angstroms, using a probe with a 1.4 Å radius (limits 500.0–2000.0). donorHB: Estimated number of hydrogen bonds that would be accepted by the solute (limits: 0.0–6.0). accptHB: Estimated number of hydrogen bonds that would be donated by the solute (limits: 2.0–20.0). QPlogPo/w: Predicted octanol/water partition coefficient. QPlogS: Predicted aqueous solubility. S, in mol/dm³, is the concentration of the solute’s saturated solution that is in equilibrium with crystalline solid (limits −6.5–0.5). QPPCaco: Predicted apparent Caco-2 cell permeability in nm/sec. Caco-2 cells is a model for the gut-blood barrier. QikProp predictions are for non-active transport. (<25 poor, >500 great). QPlogBB: Predicted brain/blood partition coefficient (limits −3.0–1.2). metab: Number of likely metabolic reactions (limits 1–8). HOA: Predicted qualitative human oral absorption on 0 to 100% scale. PSA: Van der Waals surface area of polar nitrogen and oxygen atoms (limits 7.0–200.0). ROF: Number of violations of Lipinski’s rule of five. ROT: Number of violations of Jorgensen’s rule of three.