Compounds

ALA4206982

Name:
(S)-2-amino-5-hydroxy-4-oxopentanoic acid

Cas Number:
26911-39-7

Mol. Formula:
C5H9NO4

M.W.:
147.13

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
-1.65

Polar Surface Area:
100.62

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2018822

Name:
1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3
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Mol. Formula:
C21H20F2N6O

M.W.:
410.43

10 activity values

7 unique targets

Type:
Small molecule

AlogP:
2.64

Polar Surface Area:
81.65

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA452440

Name:
3-(4-deoxy-beta-xylo-hexopyranosyl)-4-hydroxy-6-[2
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Mol. Formula:
C34H54O8

M.W.:
590.80

73 activity values

38 unique targets

Type:
Small molecule

AlogP:
5.61

Polar Surface Area:
140.59

HBA:
8

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA225445

Name:
1-O-caprinyl-2-O-linolenoyl-3-O-(beta-D-glucopyran
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Mol. Formula:
C37H64O10

M.W.:
668.91

14 activity values

8 unique targets

Type:
Small molecule

AlogP:
5.99

Polar Surface Area:
151.98

HBA:
10

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
28

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA390840

Name:
1-O-caprinyl-2-O-linoleoyl-3-O-(beta-D-glucopyrano
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Mol. Formula:
C37H66O10

M.W.:
670.93

14 activity values

8 unique targets

Type:
Small molecule

AlogP:
6.21

Polar Surface Area:
151.98

HBA:
10

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
29

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA389430

Name:
1-O-caprinyl-2-O-oleoyl-3-O-(beta-D-glucopyranosyl
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Mol. Formula:
C37H68O10

M.W.:
672.94

14 activity values

8 unique targets

Type:
Small molecule

AlogP:
6.44

Polar Surface Area:
151.98

HBA:
10

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
30

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA224334

Name:
1-O-caprylyl-2-O-linolenoyl-3-O-(beta-D-glucopyran
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Mol. Formula:
C35H60O10

M.W.:
640.86

14 activity values

8 unique targets

Type:
Small molecule

AlogP:
5.21

Polar Surface Area:
151.98

HBA:
10

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
26

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA374827

Name:
1-O-caprylyl-2-O-linoleoyl-3-O-(beta-D-glucopyrano
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Mol. Formula:
C35H62O10

M.W.:
642.87

14 activity values

8 unique targets

Type:
Small molecule

AlogP:
5.43

Polar Surface Area:
151.98

HBA:
10

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
27

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA389204

Name:
1-O-caprylyl-2-O-oleoyl-3-O-(beta-D-glucopyranosyl
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Mol. Formula:
C35H64O10

M.W.:
644.89

14 activity values

8 unique targets

Type:
Small molecule

AlogP:
5.66

Polar Surface Area:
151.98

HBA:
10

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
28

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA224333

Name:
1,2-O-dilinolenoyl-3-O-(beta-D-glucopyranosyl)-rac
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Mol. Formula:
C45H74O10

M.W.:
775.08

14 activity values

8 unique targets

Type:
Small molecule

AlogP:
8.44

Polar Surface Area:
151.98

HBA:
10

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
33

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA224107

Name:
1,2-O-dilinoleoyl-3-O-(beta-D-glucopyranosyl)-rac-
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Mol. Formula:
C45H78O10

M.W.:
779.11

14 activity values

8 unique targets

Type:
Small molecule

AlogP:
8.88

Polar Surface Area:
151.98

HBA:
10

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
35

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA274481

Name:
1,2-O-dioleoyl-3-O-(beta-D-glucopyranosyl)-rac-gly
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Mol. Formula:
C45H82O10

M.W.:
783.14

14 activity values

8 unique targets

Type:
Small molecule

AlogP:
9.33

Polar Surface Area:
151.98

HBA:
10

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
37

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA388539

Name:
1,2-O-distearoyl-3-O-(beta-D-glucopyranosyl)-rac-g
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Mol. Formula:
C45H86O10

M.W.:
787.17

29 activity values

9 unique targets

Type:
Small molecule

AlogP:
9.78

Polar Surface Area:
151.98

HBA:
10

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
39

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA389178

Name:
1,2-O-dimyristoyl-3-O-(beta-D-glucopyranosyl)-racg
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Mol. Formula:
C37H70O10

M.W.:
674.96

28 activity values

8 unique targets

Type:
Small molecule

AlogP:
6.66

Polar Surface Area:
151.98

HBA:
10

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
31

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA388740

Name:
1,2-O-dilauroyl-3-O-(beta-D-glucopyranosyl)-rac-gl
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Cas Number:
147514-22-5

Mol. Formula:
C33H62O10

M.W.:
618.85

28 activity values

8 unique targets

Type:
Small molecule

AlogP:
5.10

Polar Surface Area:
151.98

HBA:
10

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
27

Passes Ro3:
N

QED Weighted:
0.07

DETAILS