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. 2024 Dec 17;16(12):1607. doi: 10.3390/pharmaceutics16121607

Table 5.

Physicochemical properties, drug-likeness, and medicinal chemistry prediction of the best 10 hits.

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