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Table 1 In silico ADME analysis of phytochemicals tested

From: In silico molecular docking and in vitro antimicrobial efficacy of phytochemicals against multi-drug-resistant enteroaggregative Escherichia coli and non-typhoidal Salmonella spp.

Sl no. Descriptors Thymol Carvacrol Cinnamaldehyde
Physicochemical properties
1. SMILE Cc1ccc(c(c1)O)C(C)C CC(c1ccc(c(c1)O)C)C O=CC=Cc1ccccc1
2. Formula C10H14O C10H14O C9H8O
3. Molecular weight (g/mol) 150.22 150.22 132.16
4. Number of heavy atoms 11 11 10
5. Number of aromatic heavy atoms 6 6 6
6. Fraction Csp3 0.40 0.40 0.00
7. Number of rotatable bonds 1 1 2
8. Number of H-bond acceptors 1 1 1
9. Number of H-bond donors 1 1 0
10. Molar refractivity 48.01 48.01 41.54
11. Topological polar surface area (Ų) 20.23 20.23 17.07
Lipophilicity
12. Log Po/w (iLOGP) 2.32 2.24 1.65
13. Log Po/w (XLOGP3) 3.30 3.49 1.90
14. Log Po/w (WLOGP) 2.82 2.82 1.79
15. Log Po/w (MLOGP) 2.76 2.76 2.01
16. Log Po/w (SILICOS-IT) 2.79 2.79 2.48
17. Consensus log Po/w 2.80 2.82 1.97
Water solubility
18. Log S (ESOL) − 3.19 − 3.31 − 2.17
19. Solubility 9.74e−02 mg/ml;
6.49e−04 mol/l 		7.40e−02 mg/ml;
4.92e-04 mol/l 		8.97e−01 mg/ml;
6.79e−03 mol/l
20. Class Soluble Soluble Soluble
21. Log S (Ali) − 3.40 − 3.60 − 1.88
22. Solubility 5.97e−02 mg/ml;
3.98e−04 mol/l 		3.79e−02 mg/ml;
2.53e−04 mol/l 		1.74e + 00 mg/ml;
1.31e−02 mol/l
23. Class Soluble Soluble Very soluble
24. Log S (SILICOS-IT) − 3.01 − 3.01 − 2.40
25. Solubility 1.46e-01 mg/ml;
9.71e−04 mol/l 		1.46e−01 mg/ml;
9.71e−04 mol/l 		5.26e−01 mg/ml;
3.98e−03 mol/l
26. Class Soluble Soluble Soluble
Pharmacokinetics
27. GI absorption High High High
28. BBB permeant Yes Yes Yes
29. P-gp substrate No No No
30. CYP1A2 inhibitor Yes Yes No
31. CYP2C19 inhibitor No No No
32. CYP2C9 inhibitor No No No
33. CYP2D6 inhibitor No No No
34. CYP3A4 inhibitor No No No
35. Log Kp (skin permeation) (cm/s) − 4.87 − 4.74 − 5.76
Drug-likeness
36. Lipinski Yes; 0 violation Yes; 0 violation Yes; 0 violation
37. Ghose No; 1 violation: MW < 160 No; 1 violation:
MW < 160 		No; 2 violations: MW < 160, #atoms < 20
38. Veber Yes Yes Yes
39. Egan Yes Yes Yes
40. Muegge No; 2 violations: MW < 200, Heteroatoms < 2 No; 2 violations:
MW < 200,
Heteroatoms < 2 		No; 2 violations: MW < 200, Heteroatoms < 2
41. Bioavailability score 0.55 0.55 0.55
Medicinal chemistry
42. PAINS 0 Alert 0 Alert 0 Alert
43. Brenk 0 Alert 0 Alert 2 Alerts: aldehyde, michael_acceptor_1
44. Lead likeness No; 1 violation: MW < 250 No; 1 violation:
MW < 250 		No; 1 violation: MW < 250
45. Synthetic accessibility 1.00 1.00 1.65
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Gut Pathogens

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