Table 3. Physicochemical Properties of the Selected Compounds.
comp. no. | fraction C sp3a | no. of rotatable bonds | HBAb | HBDc | i log Pd | molar refractivity | log Se | TPSAf |
---|---|---|---|---|---|---|---|---|
7 | 0.06 | 4 | 2 | 0 | 3.17 | 86.29 | MS | 56.01 |
8 | 0.17 | 3 | 2 | 0 | 2.55 | 65.82 | S | 56.01 |
16 | 0.08 | 7 | 4 | 0 | 3.67 | 122.33 | PS | 86.72 |
17 | 0.52 | 20 | 4 | 0 | 6.57 | 169.95 | I | 86.72 |
18 | 0.30 | 10 | 4 | 0 | 4.27 | 121.88 | PS | 86.72 |
19 | 0.16 | 6 | 4 | 0 | 3.05 | 101.86 | PS | 86.72 |
20 | 0.19 | 9 | 6 | 0 | 3.45 | 113.55 | PS | 113.02 |
21 | 0.31 | 8 | 6 | 0 | 2.38 | 93.08 | MS | 113.02 |
22 | 0.04 | 6 | 4 | 0 | 3.86 | 125.62 | PS | 86.72 |
23 | 0.04 | 6 | 5 | 0 | 3.92 | 117.88 | PS | 86.72 |
24 | 0.04 | 6 | 4 | 0 | 4.19 | 127.94 | PS | 86.72 |
25 | 0.11 | 5 | 4 | 0 | 3.63 | 105.15 | PS | 86.72 |
26 | 0.11 | 5 | 5 | 0 | 3.37 | 97.41 | PS | 86.72 |
27 | 0.11 | 5 | 4 | 0 | 3.64 | 107.47 | PS | 86.72 |
The ratio of sp3 hybridized carbons over the total carbon count of the molecule.
Number of hydrogen bond acceptors.
Number of hydrogen bond donors.
Lipophilicity.
Water solubility (SILICOS-IT [I = insoluble, PS = poorly soluble, MS = moderately soluble, and S = soluble]).
TPSA (Å2).