Compounds

Type:
Unknown

AlogP:
7.45

Polar Surface Area:
93.06

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA4868848

Name:
(S)-1-((2S,3S)-3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl 3,4,5-trimethoxybenzoShow More⌵

Mol. Formula:
C32H52O7

M.W.:
548.76

Type:
Unknown

AlogP:
8.06

Polar Surface Area:
80.29

HBA:
7

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
22

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA4868422

Name:
(S)-1-((2S,3S)-3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl 3,5-dimethoxy-4-(propShow More⌵

Mol. Formula:
C34H52O7

M.W.:
572.78

Type:
Unknown

AlogP:
8.06

Polar Surface Area:
80.29

HBA:
7

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
23

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA4864579

Name:
(S)-1-((2S,3S)-3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl 3,4-dimethoxybenzoate

Mol. Formula:
C31H50O6

M.W.:
518.74

Type:
Unknown

AlogP:
8.05

Polar Surface Area:
71.06

HBA:
6

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
21

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA4860907

Name:
(S)-1-((2S,3S)-3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl 3-methoxybenzoate

Mol. Formula:
C30H48O5

M.W.:
488.71

3 activity values

Type:
Unknown

AlogP:
8.04

Polar Surface Area:
61.83

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA4856331

Name:
(S)-1-((2S,3S)-3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl 4-(prop-2-ynyloxy)benShow More⌵

Mol. Formula:
C32H48O5

M.W.:
512.73

4 activity values

Type:
Unknown

AlogP:
8.05

Polar Surface Area:
61.83

HBA:
5

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
21

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA4849558

Name:
(S)-1-((2S,3S)-3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl 3,4,5-trihydroxybenzoShow More⌵

Mol. Formula:
C29H46O7

M.W.:
506.68

Type:
Unknown

AlogP:
7.15

Polar Surface Area:
113.29

HBA:
7

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA4848726

Name:
(S)-1-((2S,3S)-3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl 3-hydroxybenzoate

Mol. Formula:
C29H46O5

M.W.:
474.68

2 unique targets

Type:
Unknown

AlogP:
7.74

Polar Surface Area:
72.83

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA4847734

Name:
(S)-1-((2S,3S)-3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl 4-hydroxybenzoate

Mol. Formula:
C29H46O5

M.W.:
474.68

10 activity values

3 unique targets

Type:
Unknown

AlogP:
7.74

Polar Surface Area:
72.83

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA4847071

Name:
(S)-1-((2S,3S)-3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl 4-methoxybenzoate

Mol. Formula:
C30H48O5

M.W.:
488.71

3 activity values

Type:
Unknown

AlogP:
8.04

Polar Surface Area:
61.83

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA4175619

Name:
(E)-(1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl)methyl 3-formyl-5-(5,5,8atrimShow More⌵

Mol. Formula:
C30H38ClN3O3

M.W.:
524.11

2 unique targets

Type:
Small molecule

AlogP:
6.73

Polar Surface Area:
74.08

HBA:
6

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA4171776

Name:
(E)-(1-(2-hydroxy-5-nitrobenzyl)-1H-1,2,3-triazol-4-yl)methyl 3-formyl-5-(5Show More⌵

Mol. Formula:
C30H38N4O6

M.W.:
550.66

2 unique targets

Type:
Small molecule

AlogP:
5.69

Polar Surface Area:
137.45

HBA:
9

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA4102155

Name:
Ostalactone B

Mol. Formula:
C14H20O4

M.W.:
252.31

Type:
Small molecule

AlogP:
2.20

Polar Surface Area:
44.76

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4077903

Name:
Ostalactone A

Mol. Formula:
C12H16O4

M.W.:
224.26

Type:
Small molecule

AlogP:
0.55

Polar Surface Area:
66.76

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4066930

Name:
Ostalactone C

Mol. Formula:
C12H16O4

M.W.:
224.26

Type:
Small molecule

AlogP:
0.92

Polar Surface Area:
66.76

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA1794848

Name:
Butyric acid (1R,5S,6R)-bicyclo[3.2.0]hept-2-en-6-yl ester; compound with bShow More⌵

Mol. Formula:
C22H32O4

M.W.:
360.49

4 activity values

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA1240685

Name:
(6S,9R,12R)-1-((R)-1-((R)-2-((S)-1-((S)-5-amino-2-((R)-2-amino-3-mercaptoprShow More⌵

Mol. Formula:
C38H59N13O13S2

M.W.:
970.10