Table 2 ADME profile of phytocompounds using QikProp Module
From: Identification of effective plant extracts against candidiasis: an in silico and in vitro approach
Molecule name | No. of rotatable bonds | Molecular weight | Dipole moment | SASA | Donor hydrogen bonds | Acceptor hydrogen bonds | QPlogP for octanol/gas |
|---|---|---|---|---|---|---|---|
Normal range | 0.0–15.0 | 130.0–725.0 | 1.0–12.5 | 300.0–1000.0 | 0.0–6.0 | 2.0–20.0 | 8.0–35.0 |
Commelina benghalensis | |||||||
2,3-Dimethoxycinnamic acid | 5 | 208.213 | 4.739 | 414.151 | 1 | 3.5 | 9.744 |
Heliotropium indicum | |||||||
Indicine-N-Oxide | 8 | 315.366 | 8.382 | 553.78 | 2 | 8.15 | 17.388 |
Ferulic acid | 5 | 194.187 | 6.295 | 420.153 | 2 | 3.5 | 11.367 |
3′-Acetyllycopsamine | 8 | 341.403 | 4.667 | 622.994 | 1 | 7.45 | 16.35 |
Caffeic acid | 5 | 180.16 | 7.175 | 392.531 | 3 | 3.5 | 12.706 |
p-Coumaric acid | 4 | 164.16 | 6.69 | 381.465 | 2 | 2.75 | 10.645 |
Syringic acid | 4 | 198.175 | 3.44 | 400.033 | 2 | 4.25 | 10.721 |
Vanillic acid | 3 | 168.149 | 4.027 | 360.214 | 2 | 3.5 | 9.897 |
Ziziphus mauritiana | |||||||
Clindamycin | 10 | 424.982 | 4.393 | 664.829 | 4 | 11.8 | 24.779 |
Evolvulus alsinoides | |||||||
Luteolin | 4 | 286.24 | 4.716 | 503.697 | 3 | 4.5 | 16.593 |
Cytidine | 5 | 243.219 | 3.514 | 437.255 | 5 | 10.8 | 20.154 |
Aristolochia bracteolata | |||||||
21-Diazoprogesterone | 3 | 340.464 | 7.087 | 595.173 | 0 | 7 | 16.395 |
Coccinea grandis | |||||||
Ethisterone | 2 | 312.451 | 5.802 | 554.641 | 1.5 | 2.75 | 15.057 |
Desmodium triflorum | |||||||
Kaempferol | 4 | 286.24 | 5.622 | 501.402 | 3 | 4.5 | 16.695 |
Melilotic acid | 4 | 166.176 | 7.038 | 381.362 | 2 | 2.75 | 10.725 |
Phloretic acid | 4 | 166.176 | 5.872 | 385.788 | 2 | 2.75 | 10.427 |
Quercetin | 5 | 302.24 | 3.533 | 512.235 | 4 | 5.25 | 18.32 |
Pyrus communis | |||||||
Arbutin | 8 | 272.254 | 4.239 | 478.271 | 5 | 10 | 20.369 |
Molecule name | QPlogP water/gas | QPlogP octanol/water | QPlog BB for brain/blood | QPlogKp for skin permeability | No. of metabolic reactions | Human oral absorption | Rule of five | Rule of three |
|---|---|---|---|---|---|---|---|---|
Normal range | 4.0–45.0 | − 2.0–6.5 | − 3.0–1.2 | − 8.0 to − 1.0 | 1.0–8.0 | 1,2 (or)3 L, M, H | Max 4 | Max 3 |
2,3-Dimethoxycinnamic acid | 6.237 | 2.135 | − 0.625 | − 2.601 | 2 | 3 | 0 | 0 |
3′-Acetyl lycopsamine | 9.182 | 1.917 | − 0.66 | − 4.995 | 5 | 3 | 0 | 0 |
Caffeic acid | 9.871 | 0.558 | − 1.569 | − 4.524 | 2 | 2 | 0 | 1 |
Clindamycin | 19.536 | 2.121 | − 0.671 | − 5.019 | 6 | 2 | 0 | 0 |
Syringic acid | 8.374 | 0.971 | 1.072 | − 3.848 | 3 | 3 | 0 | 0 |
Vanillic acid | 8.12 | 1.046 | 0.989 | − 3.776 | 2 | 2 | 0 | 0 |
Cytidine | 19.957 | − 1.965 | − 1.886 | − 5.489 | 4 | 2 | 0 | 0 |
21-Diazoprogesterone | 8.821 | 1.94 | − 1.14 | − 4.263 | 4 | 3 | 0 | 0 |
Ethisterone | 6.598 | 3.117 | − 0.312 | − 2.724 | 3 | 3 | 0 | 0 |
Ferulic acid | 8.031 | 1.378 | − 1.189 | − 3.697 | 2 | 3 | 0 | 0 |
Indicine-N-Oxide | 11.471 | 1.258 | − 1.149 | − 3.214 | 6 | 3 | 0 | 0 |
Kaempferol | 12.28 | 1.06 | − 1.803 | − 4.533 | 4 | 3 | 0 | 0 |
Luteolin | 12.30 | 0.96 | − 1.947 | − 4.851 | 4 | 3 | 0 | 0 |
Melilotic acid | 7.56 | 1.416 | − 0.891 | − 3.27 | 3 | 2 | 0 | 0 |
p-Coumaric acid | 7.787 | 1.443 | − 1.096 | − 3.621 | 1 | 3 | 0 | 0 |
Phloretic acid | 7.564 | 1.329 | − 1.021 | − 3.576 | 3 | 2 | 0 | 0 |
Quercetin | 14.36 | 0.387 | − 2.309 | − 5.422 | 5 | 2 | 0 | 1 |
Arbutin | 18.704 | − 0.995 | 0.873 | − 4.251 | 5 | 2 | 0 | 0 |