[Retracted] Watery Rose Apple: A Comprehensive Review of Its Traditional Uses, Nutritional Value, Phytochemistry, and Therapeutic Merits against Inflammation-Related Disorders
Table 6
Drug-likeness results of the major compounds in S. aqueum. CID refers to compound names in Table 2.
CID
Weight
lip_acc
lip_don
logP(o/w)
lip_druglike
Lip violation
a_hyd
TPSA
b_rotN
logS
Vol
≤500
≤10
≤5
<5
=1
<10
126
122.12
2
1
1.53
1
0
6
37.30
1
−1.03
82.38
6654
136.24
0
0
3.94
1
0
10
0.00
0
−3.44
118.63
6616
136.24
0
0
4.25
1
0
10
0.00
0
−3.94
118.00
68289
138.12
3
1
1.30
1
0
6
38.69
0
−0.98
86.25
323
146.14
2
0
2.18
1
0
8
26.30
0
−2.77
97.25
326
148.21
1
0
2.98
1
0
9
17.07
2
−2.90
107.50
92874
150.22
1
0
1.36
1
0
9
17.07
0
−2.32
120.00
159055
152.24
1
0
1.90
1
0
9
17.07
0
−2.09
114.88
2758
154.25
1
0
2.96
1
0
10
9.23
0
−1.90
116.00
64685
154.25
1
1
2.51
1
0
10
20.23
0
−2.19
115.50
17100
154.25
1
1
1.71
1
0
10
20.23
1
−1.38
104.63
643820
154.25
1
1
1.27
1
0
10
20.23
4
−2.40
119.13
6549
154.25
1
1
2.13
1
0
10
20.23
4
−2.08
113.38
5281426
162.14
3
1
1.90
1
0
8
46.53
0
−2.41
101.88
54682930
162.14
3
1
1.95
1
0
8
46.53
0
−2.45
101.50
107202
166.18
3
1
1.62
1
0
8
46.53
3
−1.50
107.50
10394
166.18
3
2
1.45
1
0
8
57.53
3
−0.94
105.88
91528
170.16
4
4
0.23
1
0
8
80.92
2
−0.23
100.50
689043
180.16
4
3
1.65
1
0
8
77.76
2
−1.14
109.50
5280460
192.17
4
1
1.90
1
0
9
55.76
1
−2.46
117.75
5281515
204.36
0
0
6.00
1
0
15
0.00
0
−5.17
119.25
442393
204.36
0
0
6.31
1
0
15
0.00
1
−5.98
138.63
6918391
204.36
0
0
6.09
1
0
15
0.00
3
−6.04
140.38
6432454
222.37
1
1
3.20
1
0
15
20.23
0
−3.67
137.50
101687716
224.26
4
2
2.16
1
0
11
66.76
3
−1.55
138.38
445154
228.25
3
3
3.70
1
0
14
60.69
2
−3.17
147.88
4788
274.27
5
4
2.43
1
0
14
97.99
4
−1.95
162.50
73571
286.28
5
2
2.64
1
0
15
75.99
2
−2.87
170.38
442793
294.39
4
2
3.29
1
0
16
66.76
10
−3.08
193.50
3320872
300.26
8
5
-0.99
1
0
11
136.68
4
−0.77
160.63
73399
358.39
6
2
3.18
1
0
20
77.38
4
−3.24
208.75
102184257
376.41
7
4
2.39
1
0
19
108.61
6
−2.48
206.75
56842347
378.38
8
3
1.06
1
0
16
122.52
8
−2.12
219.00
124202093
378.38
8
3
1.06
1
0
16
122.52
8
−2.12
220.00
442831
416.43
8
2
2.97
1
0
21
103.68
6
−3.58
223.25
100067
418.44
8
2
3.16
1
0
22
95.84
6
−3.34
242.88
5281520
204.36
0
0
5.69
1
1
15
0.00
0
−3.92
139.00
72277
306.27
7
6
1.71
1
1
15
130.61
1
−1.37
165.88
1794427
354.31
9
6
0.41
1
1
14
164.75
5
−1.49
186.13
9798666
354.31
9
6
0.41
1
1
14
164.75
5
−1.49
183.38
5281718
390.39
8
6
1.43
1
1
19
139.84
5
−2.95
219.13
6072
436.41
10
7
0.17
1
1
19
177.14
7
−1.73
232.88
65056
442.38
10
7
3.38
1
1
21
177.14
4
−3.03
236.88
65064
458.38
11
8
3.10
0
2
21
197.37
4
−2.67
239.00
11294177
462.41
11
6
0.26
0
2
20
175.37
5
−3.29
245.13
5281643
464.38
12
8
-0.23
0
2
19
206.60
4
−2.55
235.50
5281673
464.38
12
8
0.53
0
2
19
206.60
3
−2.72
233.25
5280804
464.38
12
8
-0.23
0
2
19
206.60
4
−2.55
235.50
12442954
464.38
12
8
-0.23
0
2
19
206.60
4
−2.55
233.88
56843093
464.38
12
8
0.53
0
2
19
206.60
3
−2.72
233.13
443650
465.39
12
9
0.41
0
2
18
213.67
4
−3.10
237.38
5316498
465.39
12
9
0.41
0
2
18
213.67
4
−3.10
237.38
443651
479.41
12
8
0.67
0
2
19
202.67
5
−3.51
249.25
102004819
479.41
12
8
0.67
0
2
19
202.67
5
−3.51
249.25
10100906
627.53
17
12
-1.86
0
3
23
292.82
7
−2.88
304.63
71587075
641.55
17
11
-1.59
0
3
24
281.82
8
−3.29
317.00
85131379
760.61
18
13
4.42
0
3
36
316.98
1
−4.80
329.88
467306
914.73
22
16
5.90
0
3
42
394.74
9
−5.59
433.88
101034224
884.71
21
15
5.83
0
4
42
366.67
3
−5.76
332.25
Compounds were ordered according to Lipinski violation.
