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ALA5286592 Name:
2-(4-(benzo[d]thiazol-2-yl)-2-benzoyl-1H-pyrrol-1-
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Mol. Formula:
C20H14N2O3S
M.W.:
362.41
Type:
---
AlogP:
4.08
Polar Surface Area:
72.19
HBA:
5
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.54
DETAILS
CLOSE
ALA5280943 Name:
4-(3-(4-fluorophenyl)-6-oxopyridazin-1(6H)-yl)-N-(
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Mol. Formula:
C20H19FN4O4S
M.W.:
430.46
Type:
---
AlogP:
2.43
Polar Surface Area:
110.16
HBA:
6
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.65
DETAILS
CLOSE
ALA5279574 Name:
2-(3-(benzo[d]thiazol-2-yl)-1H-pyrrol-1-yl)acetic
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Mol. Formula:
C13H10N2O2S
M.W.:
258.30
Type:
---
AlogP:
2.85
Polar Surface Area:
55.12
HBA:
4
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.79
DETAILS
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ALA5289027 Name:
5-((2,8-dimethoxy-5H-dibenzo[a,d][7]annulen-5-yl)m
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Mol. Formula:
C21H17NO4S
M.W.:
379.44
Type:
---
AlogP:
4.19
Polar Surface Area:
64.63
HBA:
5
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.81
DETAILS
CLOSE
ALA5287998 Name:
2,8-dihydroxyspiro[dibenzo[a,d][7]annulene-5,3'-py
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Mol. Formula:
C18H13NO4
M.W.:
307.31
Type:
---
AlogP:
1.91
Polar Surface Area:
86.63
HBA:
4
HBD:
3
#RO5 Violations:
---
#Rotatable Bonds:
---
Passes Ro3:
N
QED Weighted:
0.65
DETAILS
CLOSE
Type:
Small molecule
AlogP:
-2.46
Polar Surface Area:
184.60
HBA:
12
HBD:
6
#RO5 Violations:
2
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.24
DETAILS
CLOSE
ALA1079882 Name:
paeonoside
Mol. Formula:
C20H28O12
M.W.:
460.43
Type:
Small molecule
AlogP:
-2.46
Polar Surface Area:
184.60
HBA:
12
HBD:
6
#RO5 Violations:
2
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.23
DETAILS
CLOSE
ALA1079881 Name:
paeonolide
Cas Number:
20309-70-0
Mol. Formula:
C15H20O8
M.W.:
328.32
Type:
Small molecule
AlogP:
-0.92
Polar Surface Area:
125.68
HBA:
8
HBD:
4
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.51
DETAILS
CLOSE
Type:
Small molecule
AlogP:
1.60
Polar Surface Area:
46.53
HBA:
3
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
2
Passes Ro3:
Y
QED Weighted:
0.68
DETAILS
CLOSE
ALA1081885 Name:
6-methoxypaeoniflorigenone
Mol. Formula:
C18H20O6
M.W.:
332.35
Type:
Small molecule
AlogP:
1.93
Polar Surface Area:
71.06
HBA:
6
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.78
DETAILS
CLOSE
ALA1079226 Name:
beta-benzoyloxypaeoniflorin
Mol. Formula:
C30H32O13
M.W.:
600.57
Type:
Small molecule
AlogP:
0.21
Polar Surface Area:
190.67
HBA:
13
HBD:
5
#RO5 Violations:
2
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.26
DETAILS
CLOSE
ALA1079225 Name:
alpha-benzoyloxypaeoniflorin
Mol. Formula:
C30H32O13
M.W.:
600.57
Type:
Small molecule
AlogP:
0.21
Polar Surface Area:
190.67
HBA:
13
HBD:
5
#RO5 Violations:
2
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.26
DETAILS
CLOSE
ALA1079224 Name:
nudanpinoside H
Mol. Formula:
C30H32O13
M.W.:
600.57
Type:
Small molecule
AlogP:
0.21
Polar Surface Area:
190.67
HBA:
13
HBD:
5
#RO5 Violations:
2
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.26
DETAILS
CLOSE
ALA1078184 Name:
4-O-butylpaeoniflorin
Mol. Formula:
C27H36O11
M.W.:
536.57
Type:
Small molecule
AlogP:
0.47
Polar Surface Area:
153.37
HBA:
11
HBD:
4
#RO5 Violations:
2
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.24
DETAILS
CLOSE
ALA1079035 Name:
5-hydroxy-3S-hydroxymethyl-6-methyl-2,3-dihydroben
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Mol. Formula:
C10H12O3
M.W.:
180.20
Type:
Small molecule
AlogP:
1.17
Polar Surface Area:
49.69
HBA:
3
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
1
Passes Ro3:
Y
QED Weighted:
0.68
DETAILS
CLOSE
ALA1079034 Name:
8-O-benzoylpaeonidanin
Mol. Formula:
C31H36O11
M.W.:
584.62
Type:
Small molecule
AlogP:
1.82
Polar Surface Area:
150.21
HBA:
11
HBD:
3
#RO5 Violations:
2
#Rotatable Bonds:
9
Passes Ro3:
N
QED Weighted:
0.37
DETAILS
CLOSE
ALA1077668 Name:
paeoniflorigenone
Cas Number:
80454-42-8
Mol. Formula:
C17H18O6
M.W.:
318.32
Type:
Small molecule
AlogP:
1.27
Polar Surface Area:
82.06
HBA:
6
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.85
DETAILS
CLOSE
ALA1078550 Name:
oxypaeoniflorin
Mol. Formula:
C23H28O12
M.W.:
496.47
Type:
Small molecule
AlogP:
-1.65
Polar Surface Area:
184.60
HBA:
12
HBD:
6
#RO5 Violations:
2
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.25
DETAILS
CLOSE
ALA1077642 Name:
galloylpaeoniflorin
Mol. Formula:
C30H32O15
M.W.:
632.57
Type:
Small molecule
AlogP:
-0.38
Polar Surface Area:
231.13
HBA:
15
HBD:
7
#RO5 Violations:
3
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.15
DETAILS
CLOSE
ALA1077641 Name:
benzoylpaeoniflorin
Cas Number:
38642-49-8
Mol. Formula:
C30H32O12
M.W.:
584.57
Type:
Small molecule
AlogP:
0.51
Polar Surface Area:
170.44
HBA:
12
HBD:
4
#RO5 Violations:
2
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.32
DETAILS
CLOSE
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