Table 1.
Physicochemical, pharmacokinetics and drug-likeness properties of compounds from G.glabra.
| Descriptions | (4) 1,2-o-isopropylidene-beta-l-idofuranurono-6,3-lactone |
(8) 1_2_benzenedicarboxylic acid_ bis(2methylpropyl) ester |
(47) Benzenepropanoic_acid, _3,5-bis(1,1-dimethylethyl)-4-hydroxy |
(51) Capsaicin |
(75) Piperine |
(83) Isoliquiritin_apioside |
(84) Dehydroglyasperin_C |
(85) Licochalcone D |
(86) Glycyrrhizin |
(87) Liquiritin |
|---|---|---|---|---|---|---|---|---|---|---|
| Physiochemical properties | ||||||||||
| M.W. | 216.19 | 278.34 | 278.3 | 305.4 | 285.3 | 550.5 | 354.40 | 354.40 | 822.9 | 418.3 |
| rotB | 0 | 8 | 5 | 10 | 4 | 9 | 4 | 6 | 7 | 4 |
| HBA | 6 | 4 | 3 | 3 | 3 | 13 | 5 | 5 | 16 | 9 |
| HBD | 1 | 0 | 2 | 2 | 0 | 8 | 3 | 3 | 8 | 5 |
| mRef. | 44.77 | 77.84 | 83.36 | 90.52 | 85.48 | 130.8 | 102.47 | 102.53 | 202.8 | 101.6 |
| TPSA | 74.22 | 52.60 | 57.53 | 58.56 | 38.77 | 215.8 | 79.15 | 86.99 | 267.0 | 145.9 |
| miLogP | 1.75 | 3.31 | 2.86 | 3.15 | 3.42 | 0.98 | 2.86 | 2.95 | 1.89 | 2.21 |
| Pharmacokinetics | ||||||||||
| GI abs. | High | High | High | High | High | Low | High | High | Low | Low |
| BBB | No | Yes | Yes | Yes | Yes | No | No | No | No | No |
| 2C9 | No | No | No | No | Yes | No | No | Yes | No | No |
| 2D6 | No | No | No | Yes | No | No | Yes | No | No | No |
| 3A4 | No | No | No | Yes | No | No | No | Yes | No | No |
| Log KP (cm/s) | −8.01 | −5.08 | −4.81 | −5.62 | −5.58 | −9.55 | −5.44 | −5.25 | −9.33 | −8.58 |
| Drug likeness | ||||||||||
| RO5 | Yes | Yes | Yes | Yes | Yes | No | Yes | Yes | No | Yes |
| Bscore | 0.55 | 0.55 | 0.56 | 0.55 | 0.55 | 0.17 | 0.55 | 0.55 | 0.11 | 0.55 |
TPSA = Total Polar Surface Area, HBA=Hydrogen bond acceptor, HBD=Hydrogen Bond Donor, mRef = Molar refractivity, MilogP = Molinspiration octanol-water partition coefficient, BBB=Blood brain Barrier, 2C9 = Cytochromes P450 isoform, 2D6 = Cytochromes P450 isoform, 3A4 = Cytochromes P450 isoform, Log KP = skin-water permeability coefficient, Bscore = Bioactivity Score.