Table 5.
Property | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 |
---|---|---|---|---|---|---|---|---|---|---|
Physicochemical properties | ||||||||||
Molecular Weight (g/mol) | 310.35 | 329.353 | 410.44 | 388.37 | 383.46 | 264.36 | 337.41 | 308.37 | 279.44 | 347.41 |
LogP | 1.76 | −1.40 | 1.25 | 0.16 | 3.37 | 2.94 | 2.78 | 2.18 | 3.15 | 1.38 |
#Acceptors | 6 | 6 | 8 | 8 | 4 | 3 | 3 | 3 | 1 | 4 |
#Donors | 2 | 4 | 4 | 5 | 1 | 1 | 3 | 2 | 2 | 2 |
#Heavy atoms | 22 | 23 | 28 | 28 | 27 | 19 | 25 | 23 | 19 | 25 |
#Arom. heavy atoms | 0 | 0 | 6 | 10 | 12 | 0 | 5 | 6 | 0 | 6 |
Fraction Csp3 | 0.80 | 0.79 | 0.53 | 0.35 | 0.33 | 0.81 | 0.57 | 0.42 | 0.73 | 0.61 |
#Rotatable bonds | 5 | 7 | 1 | 3 | 5 | 2 | 1 | 1 | 3 | 6 |
Molar refractivity | 80.13 | 81.92 | 101.34 | 97.02 | 109.12 | 74.14 | 93.61 | 95.75 | 86.24 | 97.55 |
TPSA (Å2) | 109.93 | 142.19 | 166.66 | 136.68 | 92.14 | 46.53 | 73.32 | 52.57 | 82.50 | 91.64 |
Drug-likeness | ||||||||||
Lipinski alert | Yes; 0 violation |
Yes; 0 violation |
Yes; 0 violation |
Yes; 0 violation |
Yes; 0 violation |
Yes | Yes | Yes | Yes | Yes |
Ghose | Yes | No; 1 violation: WLOGP < −0.4 | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes |
Veber | Yes | No; 1 violation: TPSA > 140 |
No; 1 violation: TPSA > 140 |
Yes | Yes | Yes | Yes | Yes | Yes | Yes |
Egan | Yes | No; 1 violation: TPSA > 131.6 | No; 1 violation: TPSA > 131.6 | No; 1 violation: TPSA > 131.6 | Yes | Yes | Yes | Yes | Yes | Yes |
Muegge | No; 1 violation: XLOGP3 < −2 | No; 1 violation: XLOGP3 < −2 | No; 1 violation: TPSA > 150 | Yes | Yes | Yes | Yes | Yes | Yes | Yes |
Bioavailability Score | 0.55 | 0.55 | 0.11 | 0.56 | 0.56 | 0.55 | 0.85 | 0.55 | 0.55 | 0.56 |
Medicinal chemistry | ||||||||||
PAINS | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Brenk | 1 alert: phthali-mide | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 0 |
Leadlikeness | Yes | No; 1 violation: Rotors > 7 | No; 1 violation: MW > 350 | No; 1 violation: MW > 350 | No; 2 violations: MW > 350, XLOGP3 > 3.5 | Yes | Yes | Yes | Yes | Yes |
Synthetic accessibility | 3.92 | 4.48 | 5.15 | 5.09 | 4.23 | 5.00 | 5.58 | 4.74 | 4.74 |