Table 4. ADMET analysis of top 3 compounds.
|
Parameters |
Most probable inhibitors |
|||
|
Lupeol |
α-amyrin |
Luteolin |
||
|
|
MW HBA HBD MR TPSA |
426.72 g/mol (Dalton) 1 1 135.14 20.23 Ų |
426.72 g/mol (Dalton) 1 1 135.14 20.23 Ų |
286.24 g/mol (Dalton) 6 4 76.01 111.13 Ų |
|
Lipophilicity
|
iLOGP XLOGP3 WLOGP MLOGP Silicos-IT Log P |
4.89 9.87 8.02 6.92 6.82 |
4.77 9.01 8.02 6.92 6.52 |
1.86 2.53 2.28 -0.03 2.03 |
|
Water Solubility
|
ESOL Log S ESOL Solubility (mg/ml; mol/l) ESOL Class Silicos-IT LogSw Silicos-IT Solubility-(mg/ml) (mol/l) |
-8.64 9.83e-07 mg/ml; 2.30e-09 mol/l Poorly soluble -6.74 7.69e-05 mg/ml; 1.80e-07 mol/l |
-8.16 2.94e-06 mg/ml; 6.89e-09 mol/l Poorly soluble -6.71 8.23e-05 mg/ml; 1.93e-07 mol/l |
-3.71 5.63e-02 mg/ml; 1.97e-04 mol/l Soluble -3.82 4.29e-02 mg/ml; 1.50e-04 mol/l |
|
Pharmacokinetics properties
|
BBB permeant Pgp substrate CYP1A2 inhibitor CYP2C19 inhibitor CYP2C9 inhibitor CYP2D6 inhibitor CYP3A4 inhibitor log Kp (cm/s) skin permeation |
Low No No No No No No No -1.90 cm/s |
Low No No No No No No No -2.51 cm/s |
High No No Yes No No Yes Yes -6.25 cm/s |
|
Drug likeness activity
|
Lipinski #violations Veber #violations Bioavailability score |
Yes; 1 violation: MLOGP>4.15 Yes 0.55 |
Yes; 1 violation: MLOGP>4.15 Yes 0.55 |
Yes; 0 violation Yes 0.55 |
|
Medicinal chemistry
|
PAINS #alerts Lead likeness #violations
Synthetic Accessibility |
0 alert No; 2 violations: MW>350, XLOGP3>3.5 5.49 |
0 alert No; 2 violations: MW>350, XLOGP3>3.5 6.17 |
1 alert: catechol A Yes
3.02 |
|
Toxicity |
hERG inhibition TA100 10RLI (in vitro Ames test result in TA100 strain-metabolic activation by rat liver homogenate) |
Low risk Negative |
Low risk Negative |
Low risk Negative |