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Table 2 In silico ADMET screening for phytochemical constituents of Curcuma longa (turmeric) and Andrographis paniculata

From: Activity of phytochemical constituents of Curcuma longa (turmeric) and Andrographis paniculata against coronavirus (COVID-19): an in silico approach

Compounds

Mol. Wt.

Dipole

Donor HB

Accpt HB

QPlog o/w

#metab

Rule of five

%Human oral absorption

T1_Curcumin

368.385

8.366

2

7

3.301

5

0

88.976

T2_Demethoxycurcumin

338.359

9.291

2

6.25

2.821

4

0

85.615

T3_Bisdemethoxycurcumin

308.333

8.477

2

5.5

2.585

3

0

81.091

T4_Cyclocurcumin

368.385

5.335

2

5.75

3.488

6

0

90.504

T5_Turmerone

218.338

3.649

0

2

4.036

6

0

100

T6_Curlone

218.338

3.147

0

2

3.991

5

0

100

T7_Curcuphenol

218.338

1.472

1

0.75

4.419

6

0

100

N1_Andrographolide

350.454

6.319

3

8.1

1.455

6

0

77.655

N2_14deoxyandrographolide

334.455

4.004

2

6.4

2.46

6

0

91.184

N3_14deoxy12OH_andrographolide

350.454

4.508

2

7.1

2.04

6

0

83.156

N4_betaSitosterol

414.713

2.542

1

1.7

7.643

3

1

100

N5_Stigmasterol

412.698

2.464

1

1.7

7.473

5

1

100

N6_βSitosterylfattyacidesters

526.885

3.304

0

2

9.625

3

2

100

N7_dihydroxydimethoxyflavone

314.294

3.726

1

4.5

2.682

4

0

93.829

N8_cinnamateester

218.295

4.054

0

2

3.983

0

0

100

Hydroxychloroquine (std)

335.876

6.854

2

5.7

3.369

5

0

93.213

Recommended values

130–725

1–12.5

0–6

2–20

− 2–6.5

1–8

max 4

> 80% is high

< 25% is poor

  1. Mol. Wt. molecular weight of the molecule, Dipole computed dipole moment, Donor HB estimated number of hydrogen bonds that would be donated by the solute to water molecules in an aqueous solution, Accpt HB estimated number of hydrogen bonds that would be accepted by the solute from water molecules in an aqueous solution, QPlog o/w predicted octanol/water partition coefficient, #metab number of likely metabolic reactions, Rule of five number of violations of Lipinski’s rule of five, %Human oral absorption predicted human oral absorption on 0 to 100% scale