Table 4 In silico physicochemical properties and drug-likeness of compounds 4, 8, and 9, as well as the reference 2HB.

From: Synthesis of pyrido-annelated [1,2,4,5]tetrazines, [1,2,4]triazepine, and [1,2,4,5]tetrazepines for anticancer, DFT, and molecular docking studies

Molecule

aMW ≤ 500

bLog Po/w ≤ 5

cTPSA Ǻ2 ≤ 140

dNRB ≤ 10

eLog S

fHBA ≤ 10

gHBD ≤ 5

Lipinski violations

(4)

353.42

4.73

61.81

2

− 5.9**

2

1

0

(8)

332.32

1.35

105.08

1

− 3.45*

5

1

0

(9)

364.4

3.69

71.27

2

− 5.17**

4

0

0

(2HB)

425.5

2.27

105.05

6

− 3.31*

6

1

0

  1. aMW, molecular weight.
  2. bLog Po/w, partition coefficient octanol/water.
  3. cTPSA, topological polar surface area.
  4. dNRB, number of rotatable bonds.
  5. eLog S, Aqueous solubility (*soluble, **moderately soluble).
  6. fHBA, number of H-bond acceptors.
  7. gHBD, number of H-bond donors.
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