Table 6 ADMET prediction.

From: In vitro and in silico pharmacological effects of Rosmarinus officinalis leaf methanolic extracts and essential oils

  

mol MW

SASA

donorHB

accptHB

QPlogPo/w

QPPCaco

QPlogBB

%HOA

ROLEO

p-CYMENE

134.221

383.117

0

0

3.648

9906.038

0.7

100

Camphene

136.236

356.991

0

0

3.31

9906.038

0.855

100

Eucalyptol

154.252

375.194

0

0.75

2.435

9906.038

0.6

100

Bicyclo[3.1.0]hexan-3-one, 4-methyl-1 -(1-methylethyl)-, [1S-(1alpha,4beta,5alpha)]-

152.236

382.658

0

2

2.085

3504.948

0.134

100

( +)-2-Bornanone

152.236

358.696

0

2

1.929

4128.173

0.27

100

Benzene, 2-methoxy-1-methyl-4 -(1-methylethyl)-

164.247

411.576

0

0.75

3.19

9906.038

0.494

100

Thymol

150.22

391.249

1

0.75

3.295

3835.969

0.088

100

Phenol, 2-methyl-5-(1-methylethyl)-

150.22

391.905

1

0.75

3.293

3709.313

0.075

100

Caryophyllene

204.355

449.878

0

0

5.037

9906.038

1.033

100

Humulene

204.355

455.531

0

0

5.133

9906.038

1.044

100

1H-Cycloprop[e]azulen-4-ol, decahydro-1,1,4,7-tetramethyl-, [1aR-(1aalpha,4beta,4abeta,7alpha,7abeta,7balpha)]-

222.37

458.88

1

0.75

3.9

5183.091

0.274

100

ROMEO

Benzofran-3-one, 2-[3,4-dihydroxybenzylidene]-6-hydroxy-

270.241

436.668

1

4.25

0.468

264.36

− 1.21

73.036

9,12,15-Octadecatrienoic acid, (Z,Z,Z)-

278.434

640.559

1

2.75

3.96

1384.156

− 0.507

100

9,12-Octadecadienoic acid (Z,Z)-

280.45

641.478

1

2.75

3.987

1384.156

− 0.504

100

Ethanol, 2-(9-octadecenyloxy)-, (Z)-

312.535

759.057

2

2

5.474

3614.04

− 0.023

100

n-Hexadecanoic acid

256.428

696.398

1

2.75

4.184

1384.156

− 0.636

100

1,6-Dioxaspiro [4.4]non-3-ene, 2-(2,4-hexadiynylidene)-

200.237

346.979

0

3

1.134

9906.038

− 0.623

100

Tetrahydropyranylethyleneglycol

146.186

307.629

3

3

− 0.077

1773.706

− 0.098

71.682

Verbenone

150.22

423.127

0

0.75

2.862

3864.033

0.101

100

n-Propyl 9,12-octadecadienoate

322.53

709.539

0

3

5.24

5399.804

0.238

100

4H-Pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl-

144.127

342.706

1

3.75

− 0.254

905.191

-0.603

78.38

  1. mol MW: mass of molecules (acceptable range: 500 mol).
  2. SASA: Total solvent accessible surface area using a probe with a 1.4 radius (acceptable range: 300–1000radius).
  3. donorHB: Donor of hydrogen bonds (acceptable range: ≤ 5).
  4. accptHB: Acceptor of hydrogen bonds (acceptable range: ≤ 10).
  5. QPlogPo/w: Predicted octanol/water partition coefficient (acceptable range: − 2 –6.5).
  6. QPPCaco: Predicted apparent Caco-2 cell permeability in nm/s. Caco-2 cells is a model for the gut-blood barrier (˂25-poor, ˃500-great).
  7. QPlogBB: Predicted blood–brain partition coefficient (acceptable range: − 3 –1.2).
  8. %HOA: Predicted human oral absorption on 0 to 100% scale (< 25% is poor, and > 80% is high).
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