Table 1.
Computed physico-chemical properties of GLR and GA.
| Product | GLR | GA |
|---|---|---|
| Molecular weight | 822.9 | 470.7 |
| Dipole moment (D) | 11.9 | 4.3 |
| Total solvent accessible surface area (SASA) (Å2)a | 1121.8 | 703.2 |
| Hydrophobic SASA | 631.5 | 551.8 |
| Hydrophilic SASA | 477.5 | 138.0 |
| Molecular volume (Å3) | 2258.2 | 1415.0 |
| Donor hydrogen bonds | 8 | 2 |
| Acceptor hydrogen bonds | 16 | 4 |
| log P (octanol/water) | 2.2 | 5.2 |
| log S (aqueous solubility) | −6.6 | −6.6 |
a
SASA calculated with a probe of 1.4 Å radius. Drug properties were calculated with the BOSS 4.9 software (Jorgensen & Tirado-Rives, 2005) according to published procedures (Lagant, Nolde, Stote, Vergoten, & Karplus, 2004; Vergoten, Mazur, Lagant, Michalski, & Zanetta, 2003).