Table 1 Pharmacokinetics, drug-likeness of top FDA-approved drugs with PDK3.

Canonical smiles

CC1(C(=O)NC(=O)N1)C2=CC3=C(C=CC4=CC=CC=C43)C=C2

CC(CCC( O)O)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C

Molecular formula

C18H14N2O2

C24H34O5

Structure

Physiochemical properties

Molecular weight

290.32 g/mol

402.52 g/mol

Number of heavy atoms

22

29

Number of aromatic heavy atoms

14

0

Fraction Csp3

0.11

0.83

Number of rotatable bonds

1

4

Number of H-bond acceptors

2

5

Number of H-bond donors

2

1

Molar refractivity

92.83

110.88

Topological polar surface area (TPSA)

58.20 Ų

88.51 Ų

Lipophilicity

Log Po/w (iLOGP)

1.93

2.27

Log Po/w (XLOGP3)

3.52

2.56

Log Po/w (WLOGP)

2.18

4.07

Log Po/w (MLOGP)

2.59

2.75

LogPo/w(SILICOS-IT)

3.38

4.29

Consensus Log Po/w

2.72

3.19

Water solubility

Log S (ESOL)

− 4.26, Moderately soluble

− 3.68, Soluble

Log S (Ali)

− 4.43,Moderately Soluble

− 4.07, Moderately Soluble

Log S (SILICOS-IT)

− 6.83,Poorly Soluble

− 4.40, Moderately Soluble

Pharma

GI absorption

High

High

cokinetics

BBB permeant

Yes

No

P-gp substrate

Yes

Yes

CYP1A2 inhibitor

Yes

No

CYP2C19 inhibitor

Yes

No

CYP2C9 inhibitor

Yes

No

CYP2D6 inhibitor

Yes

No

CYP3A4 inhibitor

No

No

LogKp (skin permeation)

− 5.57 cm/s

− 6.94 cm/s

Drug likeliness

Lipinski

Yes

Yes

Ghose

Yes

Yes

Veber

Yes

Yes

Egan

Yes

Yes

Muegge

Yes

Yes

Bioavailability Score

0.55

0.56

Medicin

PAINS

0 alert

0 alert

al chemistry

Brenk

2 alerts: hydantoin,polycyclic_aromatic_hydrocarbon_3

0 alert

Leadlikeness

No; 1 violation: XLOGP3 > 3.5

No; 1 violation: MW > 350

Syntheticaccessibility

2.34

4.53