Table 2.
ADME/T properties of the selected compounds using Swiss-ADME online server.
| ADME/T properties | ||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S. No | Compound | Molecular weight (g/mol) | Rotatable bonds | LogP | Blood brain barrier | Lipinski rule of five | Absorption | LogS | H-bond accept | H-bond donor | TPSA (A2) | log Kp (cm/s) |
| 1 | Camostat | 374.4 | 6 | 0.31 | No | 0 | Low | −4.22 | 3 | 4 | 115.56 | −6.43 |
| 2 | Columbin | 392.5 | 4 | 3.37 | No | 0 | Low | −4.14 | 4 | 3 | 162.88 | −6.64 |
| 3 | Meloxicam | 443.41 | 6 | 2.68 | No | 0 | Low | −4.61 | 4 | 4 | 141.85 | −6.94 |
| 4 | Myricetin | 409.31 | 6 | −2.85 | No | 1 | Low | −4.31 | 3 | 5 | 123.7 | −6.7 |
| 5 | Ganodermanontriol | 380.79 | 5 | 2.8 | No | 0 | Low | −4.89 | 3 | 5 | 157.83 | −5.07 |
| 6 | Nafamostat | 419.68 | 4 | 2.8 | No | 1 | Low | −4.12 | 3 | 4 | 150.7 | −5.23 |
| 7 | Proanthocyanidin A2 | 576.50 | 2 | 1.61 | No | 3 | Low | −6.44 | 12 | 9 | 209.76 | −8.12 |
| 8 | Baicalein | 446.36 | 4 | 0.22 | No | 2 | Low | −4.63 | 11 | 6 | 187.12 | −8.23 |
| 9 | Jatrorrhizine | 338.38 | 3 | 2.31 | Yes | 0 | High | −4.19 | 4 | 1 | 51.80 | −5.94 |
| ADME/T properties | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| S. No | Compound | Lead-likeness | CYP1A2 inhibitor | CYP2C19 inhibitor | CYP2C9 inhibitor | CYP2D6 inhibitor | CYP3A4 inhibitor | ESOL Solubility (mg/ml) | Bioavailability | Synthetic accessibility |
| 1 | Camostat | 1 | No | No | No | No | No | 2.35E-02 | 0.55 | 2.83 |
| 2 | Columbin | 1 | No | No | No | No | No | 2.87E-02 | 0.55 | 4.17 |
| 3 | Meloxicam | 1 | No | No | No | No | No | 1.09E-02 | 0.55 | 3.79 |
| 4 | Myricetin | 1 | No | No | No | No | No | 2.02E-02 | 0.55 | 3.44 |
| 5 | Ganodermanontriol | 1 | No | No | No | No | No | 2.86E-03 | 0.17 | 3.43 |
| 6 | Nafamostat | 1 | No | No | No | No | No | 3.92E-02 | 0.55 | 5.41 |
| 7 | Proanthocyanidin A2 | 1 | No | No | Yes | No | No | −5.21 | 0.17 | 5.85 |
| 8 | Baicalein | 1 | No | No | No | No | No | −3.41 | 0.11 | 5.09 |
| 9 | Jatrorrhizine | 1 | Yes | No | No | Yes | Yes | −4.37 | 0.55 | 3.06 |
Minimal Ranges: MW = Molecular Weight (130.0/725.0), Rotor = No. of Rotatable Bonds (0.0/15.0), logP o/w = log P for octanol/water (−2.0/6.5), logBB = log BB for brain/blood (Low), logS = log S for aqueous solubility (−6.5/0.5), % Human Oral Absorption in GI (High), Lipinski Rule of 5 Violations (maximum is 4), accPthB = Acceptor - Hydrogen Bonds (2.0/20.0), donorHB = Donor - Hydrogen Bonds (0.0/6.0), log Kp = log Kp for skin permeability (Kp in cm/s), TPSA = topological polar surface area (0.0/450.0), ESOL = Estimated SOLubility (−2.78/10.0), Bioavailability=(0.00/0.55), Synthetic accessibility=(2.0/3.0).