Name
|
Drug likeness/pharmacophore features
|
ADMET properties
|
---|
MWa (Da)
|
Log Pb
|
Log Sc
|
HBAd
|
HBDe
|
TPSAf (Å2)
|
Molar refractivity
|
Drug likeness
|
Violation of Lipinski’s rule of five
|
BBBg permeability
|
HIAh
|
Caco-2 permeability
|
AMES toxicity
|
Carcinogenic
|
Mutagenic
|
Tumorigenic
|
Irritant
|
Reproductive effect
|
---|
C1
|
270.05
|
1.14
|
− 2.86
|
5
|
3
|
86.99
|
73.99
|
0.28
|
No
|
Yes
|
Yes
|
Yes
|
No
|
No
|
Yes
|
No
|
No
|
None
|
C2*
|
270.05
|
2.63
|
− 2.86
|
5
|
3
|
86.99
|
73.99
|
0.28
|
No
|
No
|
Yes
|
No
|
No
|
No
|
No
|
No
|
No
|
None
|
C3*
|
286.05
|
1.49
|
− 2.86
|
6
|
4
|
107.22
|
76.01
|
0.28
|
No
|
No
|
Yes
|
No
|
No
|
No
|
No
|
No
|
No
|
None
|
C4
|
448.1
|
− 0.36
|
− 1.97
|
11
|
8
|
197.37
|
108.63
|
− 2.0
|
Yes
|
No
|
Yes
|
No
|
Yes
|
No
|
Yes
|
No
|
No
|
None
|
C5
|
432.11
|
− 0.71
|
− 2.27
|
10
|
7
|
177.14
|
106.61
|
− 2.0
|
Yes
|
No
|
Yes
|
No
|
Yes
|
No
|
Yes
|
No
|
No
|
None
|
C6
|
360.08
|
2.29
|
− 2.96
|
8
|
3
|
114.68
|
93.47
|
− 0.16
|
No
|
No
|
Yes
|
Yes
|
No
|
No
|
Yes
|
No
|
No
|
None
|
C7
|
460.1
|
0.94
|
− 3.04
|
11
|
5
|
172.21
|
111.19
|
0.5
|
Yes
|
No
|
Yes
|
No
|
No
|
No
|
Yes
|
Yes
|
No
|
None
|
C8*
|
254.06
|
1.85
|
− 3.15
|
4
|
2
|
66.76
|
71.97
|
0.28
|
No
|
Yes
|
Yes
|
Yes
|
No
|
No
|
No
|
No
|
No
|
None
|
C9
|
372.12
|
2.58
|
− 3.83
|
7
|
0
|
72.45
|
100.38
|
0.36
|
No
|
Yes
|
Yes
|
Yes
|
No
|
No
|
Yes
|
Yes
|
No
|
None
|
C10
|
284.07
|
2.09
|
− 3.17
|
5
|
2
|
75.99
|
78.46
|
0.4
|
No
|
No
|
Yes
|
Yes
|
No
|
No
|
Yes
|
No
|
No
|
None
|
C11
|
302.04
|
1.83
|
− 2.49
|
7
|
5
|
127.45
|
78.03
|
− 0.08
|
No
|
No
|
Yes
|
No
|
No
|
No
|
Yes
|
Yes
|
No
|
None
|
C12
|
286.05
|
1.49
|
− 2.79
|
6
|
4
|
107.22
|
76.01
|
− 0.08
|
No
|
Yes
|
Yes
|
No
|
No
|
No
|
Yes
|
No
|
No
|
None
|
C13
|
610.15
|
− 0.74
|
− 2.4
|
16
|
10
|
265.52
|
141.4
|
1.93
|
Yes
|
No
|
Yes
|
No
|
No
|
No
|
No
|
No
|
No
|
None
|
C14
|
286.05
|
1.92
|
− 2.79
|
6
|
4
|
107.22
|
76.01
|
− 0.08
|
No
|
Yes
|
Yes
|
No
|
No
|
No
|
Yes
|
No
|
No
|
None
|
C15
|
564.13
|
0.88
|
− 3.93
|
12
|
9
|
217.6
|
143.98
|
1.46
|
Yes
|
No
|
Yes
|
No
|
No
|
No
|
No
|
No
|
No
|
None
|
C16*
|
290.08
|
1.12
|
− 1.62
|
6
|
5
|
110.38
|
74.33
|
− 0.07
|
No
|
No
|
Yes
|
No
|
No
|
No
|
No
|
No
|
No
|
None
|
C17
|
318.04
|
2.18
|
− 2.19
|
8
|
6
|
147.68
|
80.06
|
− 0.08
|
Yes
|
No
|
Yes
|
No
|
No
|
No
|
Yes
|
No
|
No
|
None
|
C18*
|
300.06
|
1.38
|
− 2.91
|
6
|
3
|
96.22
|
80.48
|
− 0.11
|
No
|
No
|
Yes
|
Yes
|
No
|
No
|
No
|
No
|
No
|
None
|
C19
|
316.06
|
1.73
|
− 2.81
|
7
|
4
|
116.45
|
82.5
|
0.06
|
No
|
No
|
Yes
|
Yes
|
No
|
No
|
Yes
|
No
|
No
|
None
|
C20
|
270.05
|
2.2
|
− 3.08
|
5
|
3
|
86.99
|
73.99
|
− 0.08
|
No
|
Yes
|
Yes
|
No
|
No
|
No
|
Yes
|
No
|
No
|
None
|
C21
|
302.04
|
1.41
|
− 2.49
|
7
|
5
|
127.45
|
78.03
|
− 0.08
|
No
|
Yes
|
Yes
|
No
|
No
|
No
|
Yes
|
No
|
No
|
None
|
C22*
|
286.08
|
1.69
|
− 2.97
|
5
|
3
|
86.99
|
78.81
|
0.22
|
No
|
No
|
Yes
|
Yes
|
No
|
No
|
No
|
No
|
No
|
None
|
C23*
|
270.09
|
1.56
|
− 3.27
|
4
|
2
|
66.76
|
76.79
|
0.22
|
No
|
Yes
|
Yes
|
Yes
|
No
|
No
|
No
|
No
|
No
|
None
|
C24*
|
290.08
|
0.85
|
− 1.76
|
6
|
5
|
110.38
|
74.33
|
0.32
|
No
|
No
|
Yes
|
No
|
No
|
No
|
No
|
No
|
No
|
None
|
C25
|
458.08
|
2.98
|
− 2.16
|
11
|
8
|
197.37
|
112.06
|
− 0.33
|
Yes
|
No
|
Yes
|
No
|
No
|
No
|
No
|
No
|
No
|
None
|
C26
|
442.09
|
2.64
|
− 2.46
|
10
|
7
|
177.14
|
110.04
|
− 0.33
|
Yes
|
No
|
Yes
|
No
|
No
|
No
|
No
|
No
|
No
|
None
|
C27
|
306.07
|
1.2
|
− 1.47
|
7
|
6
|
130.61
|
76.36
|
0.32
|
Yes
|
No
|
Yes
|
No
|
No
|
No
|
No
|
No
|
No
|
None
|
C28
|
270.05
|
1.04
|
− 2.72
|
5
|
3
|
86.99
|
73.99
|
− 0.09
|
No
|
Yes
|
Yes
|
Yes
|
No
|
No
|
Yes
|
Yes
|
No
|
Yes
|
C29
|
284.07
|
1.36
|
− 3.04
|
5
|
2
|
75.99
|
78.46
|
0.04
|
No
|
No
|
Yes
|
Yes
|
No
|
No
|
No
|
No
|
No
|
Yes
|
C30
|
254.06
|
1.12
|
− 3.02
|
4
|
2
|
66.76
|
71.97
|
− 0.09
|
No
|
Yes
|
Yes
|
Yes
|
No
|
No
|
No
|
No
|
No
|
Yes
|
C31
|
416.11
|
− 0.72
|
− 2.44
|
9
|
6
|
156.91
|
104.59
|
− 2.4
|
Yes
|
No
|
Yes
|
No
|
Yes
|
No
|
No
|
No
|
No
|
Yes
|
C32
|
430.13
|
0.14
|
− 3.22
|
9
|
4
|
134.91
|
108.56
|
− 3.44
|
No
|
No
|
Yes
|
No
|
No
|
No
|
No
|
Yes
|
No
|
None
|
C33*
|
284.07
|
1.36
|
− 3.04
|
5
|
2
|
75.99
|
78.46
|
0.04
|
No
|
No
|
Yes
|
Yes
|
No
|
No
|
No
|
No
|
No
|
None
|
C34*
|
268.07
|
1.45
|
− 3.34
|
4
|
1
|
55.76
|
76.43
|
0.04
|
No
|
Yes
|
Yes
|
Yes
|
No
|
No
|
No
|
No
|
No
|
None
|
C35*
|
287.06
|
2.41
|
− 3.25
|
6
|
5
|
101.15
|
76.17
|
− 2.12
|
No
|
Yes
|
Yes
|
No
|
No
|
No
|
No
|
No
|
No
|
None
|
C36*
|
301.07
|
1.86
|
− 3.57
|
6
|
4
|
90.15
|
80.64
|
− 5.89
|
No
|
No
|
Yes
|
Yes
|
No
|
No
|
No
|
No
|
No
|
None
|
C37*
|
331.08
|
2.1
|
− 3.57
|
7
|
4
|
99.38
|
87.13
|
− 5.89
|
No
|
No
|
Yes
|
Yes
|
No
|
No
|
No
|
No
|
No
|
None
|
C38*
|
290.03
|
2.21
|
− 3.85
|
4
|
3
|
60.69
|
77.98
|
− 6.14
|
No
|
Yes
|
Yes
|
Yes
|
No
|
No
|
No
|
No
|
No
|
None
|
C39
|
338.02
|
2.83
|
− 2.96
|
7
|
6
|
121.38
|
84.05
|
− 6.14
|
Yes
|
Yes
|
Yes
|
No
|
No
|
No
|
No
|
No
|
No
|
None
|
C40*
|
288.06
|
1.14
|
− 2.34
|
6
|
4
|
107.22
|
73.59
|
− 0.22
|
No
|
No
|
Yes
|
No
|
No
|
No
|
No
|
No
|
No
|
None
|
C41*
|
302.08
|
1.03
|
− 2.66
|
6
|
3
|
96.22
|
78.06
|
− 0.09
|
No
|
No
|
Yes
|
Yes
|
No
|
No
|
No
|
No
|
No
|
None
|
C42*
|
272.07
|
0.79
|
− 2.64
|
5
|
3
|
86.99
|
71.57
|
− 0.22
|
No
|
Yes
|
Yes
|
Yes
|
No
|
No
|
No
|
No
|
No
|
None
|
C43*
|
324.14
|
2.49
|
− 3.86
|
4
|
2
|
66.76
|
93.27
|
− 0.34
|
No
|
No
|
Yes
|
Yes
|
No
|
No
|
No
|
No
|
No
|
None
|
Con-1
|
335.18
|
1.55
|
− 3.55
|
4
|
2
|
47.86
|
98.57
|
5.73
|
No
|
Yes
|
Yes
|
No
|
Yes
|
No
|
Yes
|
No
|
No
|
None
|
Con-2
|
602.33
|
0.34
|
− 4.99
|
14
|
4
|
211.13
|
150.43
|
− 21.38
|
Yes
|
No
|
Yes
|
No
|
No
|
No
|
No
|
Yes
|
Yes
|
Yes
|
Con-3
|
398.16
|
− 0.72
|
− 2.99
|
9
|
2
|
137.31
|
123.31
|
2.7
|
No
|
Yes
|
No
|
No
|
No
|
Yes
|
No
|
No
|
No
|
None
|
- *Indicates the flavonoids which passed all the following parameters
- aMolecular weight
- bPartition coefficient between n-octanol and water
- cWater solubility
- dHydrogen bond acceptor
- eHydrogen bond donor
- fTopological polar surface area
- gBlood Brain Barrier
- hHuman intestinal absorption