TNF-α inhibitors | ||||||
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Molecular Properties and drug-likeness | ZINC09609430 | ZINC13113075 | ZINC25251930 | ZINC39907639 | ZINC49467549 | 307 (default ligand) |
Molecular formula | C28 H29 F N4 O3 | C22 H20 F N3 O3 S | C25 H22 N6 O | C28 H26 N2 O3 | C28 H24 N4 O3 S | – |
Molecular weight | 488.22 | 425.12 | 422.19 | 438.19 | 496.16 | – |
Number of HBA | 5 | 6 | 4 | 4 | 6 | – |
Number of HBD | 1 | 1 | 1 | 0 | 1 | – |
MolLogP | 4.21 | 4.10 | 4.08 | 6.19 (> 5) | 4.83 | – |
MolLogS | − 7.68 (in Log(moles/L)) 0.01 (in mg/L) | − 6.63 (in Log(moles/L)) 0.10 (in mg/L) | − 5.18 (in Log(moles/L)) 2.78 (in mg/L) | − 6.59 (in Log(moles/L)) 0.11 (in mg/L) | − 5.50 (in Log(moles/L)) 1.59 (in mg/L) | – |
MolPSA | 60.03 A2 | 60.52 A2 | 54.90 A2 | 33.34 A2 | 70.46 A2 | – |
MolVol | 490.82 A3 | 401.38 A3 | 420.54 A3 | 435.86 A3 | 495.76 A3 | – |
Number of stereo centers | 1 | 2 | 1 | 0 | 0 | – |
Drug-likeness model score | 1.06 | 0.30 | 0.56 | 0.81 | 0.74 | – |
TNFR1 inhibitors | ||||||
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Molecular Properties and drug-likeness | ZINC02968981 | ZINC08704414 | ZINC09544246 | ZINC58047088 | ZINC72021182 | ZINC33832439 (query) |
Molecular formula | C24 H18 N6 O3 S | C21 H21 N5 O S | C18 H15 N5 O4 S2 | C20 H17 F N5 O2 S | C23 H19 Cl N2 O4 | C22 H22 O10 |
Molecular weight | 470.12 | 391.15 | 429.06 | 410.11 | 422.10 | 446.12 |
Number of HBA | 7 | 5 | 8 | 5 | 4 | 10 |
Number of HBD | 1 | 1 | 4 | 2 | 3 | 5 |
MolLogP | 4.10 | 3.50 | 1.94 | 3.31 | 3.44 | 0.23 |
MolLogS | − 6.69 (in Log(moles/L)) 0.10 (in mg/L) | − 4.42 (in Log(moles/L)) 14.86 (in mg/L) | − 6.71 (in Log(moles/L)) 0.08 (in mg/L) | − 4.98 (in Log(moles/L)) 4.30 (in mg/L) | − 5.25 (in Log(moles/L)) 2.36 (in mg/L) | − 5.78 (in Log(moles/L)) 0.74 (in mg/L) |
MolPSA | 92.53 A2 | 54.37 A2 | 113.69 A2 | 67.36 A2 | 79.03 A2 | 130.22 A2 |
MolVol | 417.94 A3 | 371.69 A3 | 367.90 A3 | 387.22 A3 | 397.84 A3 | 411.01 A3 |
Number of stereo centers | 0 | 1 | 0 | 0 | 0 | 5 |
Drug-likeness model score | 0.34 | 0.59 | 0.78 | 1.05 | 1.91 | 0.77 |
TNF-α–TNFR1 complex inhibitors | ||||||
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Molecular Properties and drug-likeness | ZINC05328058 | ZINC23553920 | ZINC17206695 | ZINC05462670 | ZINC35681945 | ZINC08214556 (query) |
Molecular formula | C28 H22 O10 | C24 H26 N8 O S | C19 H26 N6 O4 | C30 H26 O10 | C23 H30 N7 O4 | C20 H8 I4 O5 |
Molecular weight | 518.12 (> 500) | 474.20 | 402.20 | 546.15 (> 500) | 468.24 | 835.66 (> 500) |
Number of HBA | 10 | 7 | 6 | 10 | 6 | 5 |
Number of HBD | 6 (> 5) | 3 | 3 | 6 (> 5) | 5 | 2 |
MolLogP | 4.07 | 5.02 (> 5) | 3.47 | 5.12 (> 5) | 2.53 | 7.86 (> 5) |
MolLogS | − 5.82 (in Log(moles/L)) 0.79 (in mg/L) | − 7.02 (in Log(moles/L)) 0.05 (in mg/L) | − 5.61 (in Log(moles/L)) 0.99 (in mg/L) | − 6.81 (in Log(moles/L)) 0.08 (in mg/L) | − 6.48 (in Log(moles/L)) 0.15 (in mg/L) | − 6.87 (in Log(moles/L)) 0.11 (in mg/L) |
MolPSA | 137.14 A2 | 92.52 A2 | 104.94 A2 | 138.17 A2 | 115.18 A2 | 58.97 A2 |
MolVol | 489.42 A3 | 451.02 A3 | 377.73 A3 | 528.68 A3 | 444.44 A3 | 430.17 A3 |
Number of stereo centers | 2 | 0 | 2 | 4 | 1 | 0 |
Drug-likeness model score | − 0.35 | 0.14 | 0.54 | − 0.69 | 1.12 | 0.20 |