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ALA3215735 Name:
4-{2-[2-(4-Chloro-phenyl)-ethyl]-2-imidazol-1-ylme
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Mol. Formula:
C22H27Cl4N3O2S
M.W.:
539.36
Type:
Small molecule
AlogP:
4.66
Polar Surface Area:
62.30
HBA:
6
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.42
DETAILS
CLOSE
ALA3138537 Name:
(3beta,5alpha,25R)-3-[(beta-D-Cellobiosyl)bis-1-mo
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Mol. Formula:
C49H76N2O18
M.W.:
981.14
Type:
Small molecule
AlogP:
1.57
Polar Surface Area:
251.14
HBA:
18
HBD:
5
#RO5 Violations:
2
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.22
DETAILS
CLOSE
ALA3138536 Name:
(3beta,5alpha,25R)-3-[(beta-D-Cellobiosyl) bis(2-c
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Mol. Formula:
C53H70Cl2N2O16
M.W.:
1062.05
Type:
Unknown
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA3138423 Name:
(3beta,5alpha,25R)-3-[(beta-D-Cellobiosyl)hydroxy]
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Mol. Formula:
C39H62O12
M.W.:
722.91
Type:
Small molecule
AlogP:
2.68
Polar Surface Area:
173.60
HBA:
12
HBD:
5
#RO5 Violations:
2
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.27
DETAILS
CLOSE
ALA3138344 Name:
(3beta,5alpha,25R)-3-[(beta-D-maltotriosyl)oxy]spi
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Mol. Formula:
C51H84O20
M.W.:
1017.21
Type:
Unknown
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA3138249 Name:
2-Azetidone Cholestrol analogue
Mol. Formula:
C39H62O13
M.W.:
738.91
Type:
Small molecule
AlogP:
0.89
Polar Surface Area:
204.83
HBA:
13
HBD:
7
#RO5 Violations:
3
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.19
DETAILS
CLOSE
ALA3138212 Name:
(3beta,5alpha,25R)-3-[(beta-D-Cellobiosyl)chloro]s
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Mol. Formula:
C39H60I2O12
M.W.:
974.71
Type:
Small molecule
AlogP:
3.51
Polar Surface Area:
173.60
HBA:
12
HBD:
5
#RO5 Violations:
2
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.15
DETAILS
CLOSE
ALA3137902 Name:
(3S,4S,5S,10R,13R,17R)-17-((R)-1,5-Dimethyl-hexyl)
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Mol. Formula:
C34H53FO
M.W.:
496.80
Type:
Small molecule
AlogP:
9.08
Polar Surface Area:
20.23
HBA:
1
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.40
DETAILS
CLOSE
ALA3137877 Name:
(4S,5S,10R,13R,17R)-4-Benzyl-17-((R)-1,5-dimethyl-
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Mol. Formula:
C34H52O
M.W.:
476.79
Type:
Small molecule
AlogP:
9.15
Polar Surface Area:
17.07
HBA:
1
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.38
DETAILS
CLOSE
ALA3137858 Name:
(3beta,5alpha,25R)-3-[(beta-D-Glucosyl)oxy]spirost
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Mol. Formula:
C33H52O9
M.W.:
592.77
Type:
Small molecule
AlogP:
2.80
Polar Surface Area:
134.91
HBA:
9
HBD:
4
#RO5 Violations:
1
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.37
DETAILS
CLOSE
ALA3137849 Name:
(3beta,5alpha,25R)-3-[(beta-D-Cellobiosyl)ethoxyme
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Mol. Formula:
C39H60F2O12
M.W.:
758.89
Type:
Small molecule
AlogP:
2.58
Polar Surface Area:
173.60
HBA:
12
HBD:
5
#RO5 Violations:
2
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.25
DETAILS
CLOSE
ALA3137847 Name:
(3beta,5alpha,25R)-3-[(beta-D-Cellobiosyl)fluoro]s
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Mol. Formula:
C39H60Cl2O12
M.W.:
791.80
Type:
Small molecule
AlogP:
3.11
Polar Surface Area:
173.60
HBA:
12
HBD:
5
#RO5 Violations:
2
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.20
DETAILS
CLOSE
ALA3085198 Name:
(3beta,5alpha,25R)-3-[(beta-D-Cellobiosyl)(2-methy
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Mol. Formula:
C47H69NO15
M.W.:
888.06
Type:
Small molecule
AlogP:
3.19
Polar Surface Area:
232.16
HBA:
15
HBD:
7
#RO5 Violations:
3
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.19
DETAILS
CLOSE
ALA3085197 Name:
(3beta,5alpha,25R)-3-[(beta-D-Cellobiosyl) bis-(2,
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Mol. Formula:
C53H68Cl4N2O16
M.W.:
1130.94
Type:
Unknown
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA3085196 Name:
(3beta,5alpha,25R)-3-[(beta-D-Cellobiosyl) bis-(2,
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Mol. Formula:
C53H68F4N2O16
M.W.:
1065.12
Type:
Unknown
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA3085195 Name:
6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,7'S,9'S
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Mol. Formula:
C53H70F2N2O16
M.W.:
1029.14
Type:
Unknown
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA3085194 Name:
(3beta,5alpha,25R)-3-[(beta-D-Cellobiosyl)iodo]spi
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Mol. Formula:
C53H72N2O16
M.W.:
993.16
Type:
Small molecule
AlogP:
5.13
Polar Surface Area:
250.26
HBA:
16
HBD:
7
#RO5 Violations:
4
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.15
DETAILS
CLOSE
ALA3085193 Name:
(3beta,5alpha,25R)-3-[(beta-D-Cellobiosyl)(2,4-dif
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Mol. Formula:
C46H65F2NO15
M.W.:
910.01
Type:
Small molecule
AlogP:
3.16
Polar Surface Area:
232.16
HBA:
15
HBD:
7
#RO5 Violations:
3
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.19
DETAILS
CLOSE
ALA3085192 Name:
cellobiosyl sarsasapogenin
Mol. Formula:
C39H64O13
M.W.:
740.93
Type:
Small molecule
AlogP:
1.44
Polar Surface Area:
196.99
HBA:
13
HBD:
7
#RO5 Violations:
3
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.19
DETAILS
CLOSE
ALA3085190 Name:
2-[6-((3S,5S,8S,9S,10S,13S,14S)-10,13-Dimethyl-hex
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Mol. Formula:
C31H52O11
M.W.:
600.75
Type:
Small molecule
AlogP:
0.43
Polar Surface Area:
178.53
HBA:
11
HBD:
7
#RO5 Violations:
3
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.21
DETAILS
CLOSE
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