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ALA4762532 Name:
5-[[4-[2-oxo-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl
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Mol. Formula:
C19H12N2O7S2
M.W.:
444.45
Type:
Unknown
AlogP:
1.76
Polar Surface Area:
126.92
HBA:
8
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.71
DETAILS
CLOSE
ALA4759958 Name:
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[4-[(2,4-
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Mol. Formula:
C19H12ClF3N2O4S
M.W.:
456.83
Type:
Unknown
AlogP:
4.70
Polar Surface Area:
84.50
HBA:
5
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.64
DETAILS
CLOSE
ALA4753740 Name:
2-[4-[(2,4-dioxothiazolidin-5-ylidene)methyl]pheno
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Mol. Formula:
C18H13N3O6S
M.W.:
399.38
Type:
Unknown
AlogP:
2.94
Polar Surface Area:
127.64
HBA:
7
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.43
DETAILS
CLOSE
ALA4753636 Name:
N-(4-bromo-2-methylphenyl)-2-[4-[(2,4-dioxothiazol
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Mol. Formula:
C19H15BrN2O4S
M.W.:
447.31
Type:
Unknown
AlogP:
4.10
Polar Surface Area:
84.50
HBA:
5
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.67
DETAILS
CLOSE
ALA4752682 Name:
N-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)
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Mol. Formula:
C23H26N4O5S
M.W.:
470.55
Type:
Unknown
AlogP:
3.16
Polar Surface Area:
117.17
HBA:
7
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.56
DETAILS
CLOSE
ALA4796336 Name:
2-[4-[(2,4-dioxothiazolidin-5-ylidene)methyl]pheno
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Mol. Formula:
C20H15N3O4S2
M.W.:
425.49
Type:
Unknown
AlogP:
3.95
Polar Surface Area:
97.39
HBA:
7
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.60
DETAILS
CLOSE
ALA4799445 Name:
2-[4-[(2,4-dioxothiazolidin-5-ylidene)methyl]pheno
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Mol. Formula:
C18H15N3O4S
M.W.:
369.40
Type:
Unknown
AlogP:
2.73
Polar Surface Area:
97.39
HBA:
6
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.79
DETAILS
CLOSE
ALA4797525 Name:
N-(3-chloro-4-methylphenyl)-2-[4-[(2,4-dioxothiazo
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Mol. Formula:
C19H15ClN2O4S
M.W.:
402.86
Type:
Unknown
AlogP:
3.99
Polar Surface Area:
84.50
HBA:
5
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.74
DETAILS
CLOSE
ALA3747599 Name:
apigenin-4'-O-glucoside
Cas Number:
28757-27-9
Mol. Formula:
C21H20O10
M.W.:
432.38
Type:
Small molecule
AlogP:
0.05
Polar Surface Area:
170.05
HBA:
10
HBD:
6
#RO5 Violations:
1
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.33
DETAILS
CLOSE
ALA3747539 Name:
mauritianin
Cas Number:
109008-28-8
Mol. Formula:
C33H40O19
M.W.:
740.66
Type:
Small molecule
AlogP:
-2.54
Polar Surface Area:
308.12
HBA:
19
HBD:
11
#RO5 Violations:
3
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.11
DETAILS
CLOSE
ALA3746791 Name:
alangiflavoside
Mol. Formula:
C39H50O24
M.W.:
902.81
Type:
Small molecule
AlogP:
-5.07
Polar Surface Area:
387.27
HBA:
24
HBD:
14
#RO5 Violations:
3
#Rotatable Bonds:
11
Passes Ro3:
N
QED Weighted:
0.09
DETAILS
CLOSE
ALA3747460 Name:
kaempferol-3-O-alpha-L-rhamnopyranosyl-(1->2)-[6-O
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Mol. Formula:
C33H38O19
M.W.:
738.65
Type:
Small molecule
AlogP:
-1.23
Polar Surface Area:
312.80
HBA:
18
HBD:
10
#RO5 Violations:
3
#Rotatable Bonds:
11
Passes Ro3:
N
QED Weighted:
0.10
DETAILS
CLOSE
ALA3746088 Name:
quercetin-3-O-alpha-L-rhamnopyranosyl-(1->2)-[6-O-
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Mol. Formula:
C33H38O20
M.W.:
754.65
Type:
Small molecule
AlogP:
-1.52
Polar Surface Area:
333.03
HBA:
19
HBD:
11
#RO5 Violations:
3
#Rotatable Bonds:
11
Passes Ro3:
N
QED Weighted:
0.08
DETAILS
CLOSE
ALA3747495 Name:
N-(8-methylkaempferol-3-O-[alpha-L-rhamnopyranosyl
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Mol. Formula:
C39H49NO21
M.W.:
867.81
Type:
Small molecule
AlogP:
-3.06
Polar Surface Area:
348.66
HBA:
21
HBD:
12
#RO5 Violations:
3
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.10
DETAILS
CLOSE
ALA3745910 Name:
N-(8-methylquercetin-3-O-[alpha-L-rhamnopyranosyl-
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Mol. Formula:
C39H49NO22
M.W.:
883.81
Type:
Small molecule
AlogP:
-3.35
Polar Surface Area:
368.89
HBA:
22
HBD:
13
#RO5 Violations:
3
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.09
DETAILS
CLOSE
ALA3746753 Name:
quercetin-3-O-[alpha-L-rhamnopyranosyl-(1->2)-[alp
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Mol. Formula:
C39H50O25
M.W.:
918.80
Type:
Small molecule
AlogP:
-5.36
Polar Surface Area:
407.50
HBA:
25
HBD:
15
#RO5 Violations:
3
#Rotatable Bonds:
11
Passes Ro3:
N
QED Weighted:
0.08
DETAILS
CLOSE
ALA3741501 Name:
3-methyl-2-(5-(3,4-dichlorophenyl)pyridin-3-yl)qui
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Mol. Formula:
C21H14Cl2N2O
M.W.:
381.26
Type:
Small molecule
AlogP:
5.87
Polar Surface Area:
45.75
HBA:
2
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
2
Passes Ro3:
N
QED Weighted:
0.47
DETAILS
CLOSE
ALA4796517 Name:
N-(4-bromo-2,6-difluorophenyl)-2-[4-[(2,4-dioxothi
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Mol. Formula:
C18H11BrF2N2O4S
M.W.:
469.26
Type:
Unknown
AlogP:
4.07
Polar Surface Area:
84.50
HBA:
5
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.65
DETAILS
CLOSE
ALA4781378 Name:
2-[4-[(2,4-dioxothiazolidin-5-ylidene)methyl]pheno
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Mol. Formula:
C18H13N3O6S
M.W.:
399.38
Type:
Unknown
AlogP:
2.94
Polar Surface Area:
127.64
HBA:
7
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.43
DETAILS
CLOSE
ALA3827609 Name:
[(4R,5R,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-5-hydro
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Mol. Formula:
C11H15N2O9P
M.W.:
350.22
Type:
Small molecule
AlogP:
-1.94
Polar Surface Area:
160.31
HBA:
8
HBD:
4
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.45
DETAILS
CLOSE
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