Table 2.
Descriptors used in the 2D-QSAR analysis.
| No. | Descriptor | Family | Description |
|---|---|---|---|
| 1 | I1 | Structural | Presence of hydrogen atom at R1 |
| 2 | I2 | Structural | Presence of hydrogen atom at R2 |
| 3 | I3 | Structural | Presence of methyl group at R1 |
| 4 | I4 | Structural | Presence of iso-propyl group at R2 |
| 5 | I5 | Structural | Presence of 3-phenoxy phenyl group at R2 |
| 6 | I6 | Structural | Presence of 3-benzyloxy phenyl group at R2 |
| 7 | I7 | Structural | Presence of 4-phenoxy phenyl group at R2 |
| 8 | I8 | Structural | Presence of 3-(4-Chlorophenoxy)phenyl group at R2 |
| 9 | I9 | Structural | Presence of methyl group at R2 |
| 10 | I10 | Structural | Presence of n-hexyl group at R2 |
| 11 | I11 | Structural | Presence of phenyl group at R2 |
| 12 | I12 | Structural | Presence of ethyl group at R2 |
| 13 | I13 | Structural | Presence of n-propyl group at R2 |
| 14 | πpara(R) | Hydrophobic | Hydrophobicity of para-substituents around R |
| 15 | ΣπR | Hydrophobic | Hydrophobicity of para- and meta-substituents around R |
| 16 | MRp | Steric | Molar refractivity of para-substituents around R |
| 17 | ΣMR | Steric | Molar refractivity of para- and meta-substituents around R |
| 18 | f | Electronic | Field (inductive) effect of para- and meta-substituents around R |
| 19 | R | Electronic | Resonance effect of para- and meta-substituents around R |
| 20 | σp | Electronic | Hammett constant for para-substituents around R |
| 21 | Σσ | Electronic | Hammett constant for para- and meta-substituents around R |
| 22 | Espara | Steric | Taft’s steric constant for para-substituents around R |
| 23 | Lp | Steric | Sterimol parameter, length of para-substituents around R |
| 24 | B1para(R) | Steric | Sterimol parameter, minimal width of para-substituents around R |
| 25 | B5para | Steric | Sterimol parameter, newly defined maximal width of parasubstituents around R |