Compounds

ALA5267626

Name:
Delta14,15-anhydro-24-thiocarbonylbufalin

Mol. Formula:
C24H32O2S

M.W.:
384.59

Type:
---

AlogP:
6.42

Polar Surface Area:
33.37

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA5278420

Name:
Secobufalinamide

Mol. Formula:
C26H39NO3

M.W.:
413.60

Type:
---

AlogP:
4.69

Polar Surface Area:
49.77

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA5285756

Name:
Bufadienolactam

Mol. Formula:
C24H35NO3

M.W.:
385.55

Type:
---

AlogP:
3.98

Polar Surface Area:
73.32

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4251500

Name:
3-((3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-6-oShow More⌵

Mol. Formula:
C32H50N2O6

M.W.:
558.76

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.68

Polar Surface Area:
114.65

HBA:
7

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4250992

Name:
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-(allyloxy)-12-hydroxy-4,4,8,10,14-pentaShow More⌵

Mol. Formula:
C33H54O4

M.W.:
514.79

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
7.13

Polar Surface Area:
55.76

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA4250526

Name:
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-3-(4-(Show More⌵

Mol. Formula:
C38H55F3O5

M.W.:
648.85

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
9.04

Polar Surface Area:
64.99

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4249112

Name:
(5R,6S,8R,9R,10R,12R,13R,14R,17S)-6-(benzyloxy)-12-hydroxy-4,4,8,10,14-pentShow More⌵

Mol. Formula:
C37H56O4

M.W.:
564.85

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
8.14

Polar Surface Area:
55.76

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4249044

Name:
NA

Mol. Formula:
C37H50F3NO4

M.W.:
629.80

5 activity values

2 unique targets

Type:
Small molecule

AlogP:
8.65

Polar Surface Area:
71.55

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4248673

Name:
3-((3S,3aR,4R,5aR,6S,9aR,9bR)-4-hydroxy-6,9a,9b-trimethyl-8-oxo-3-((R)-2,6,Show More⌵

Mol. Formula:
C27H44O5

M.W.:
448.64

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.38

Polar Surface Area:
83.83

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4248108

Name:
(5R,6S,8R,9R,10R,12R,13R,14R,17S)-6,12-bis(benzyloxy)-4,4,8,10,14-pentamethShow More⌵

Mol. Formula:
C44H62O4

M.W.:
654.98

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
10.37

Polar Surface Area:
44.76

HBA:
4

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA4247150

Name:
(5R,6S,8R,9R,10R,12R,13R,14R,17S)-6,12-dihydroxy-4,4,8,10,14-pentamethyl-17Show More⌵

Mol. Formula:
C30H50O4

M.W.:
474.73

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.92

Polar Surface Area:
66.76

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4246716

Name:
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-ethoxy-12-hydroxy-4,4,8,10,14-pentamethShow More⌵

Mol. Formula:
C32H54O4

M.W.:
502.78

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.96

Polar Surface Area:
55.76

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA4246372

Name:
(3R,4R,5bR,7R,7aR,8S,10aR,10bR)-7-Hydroxy-1,1,5a,10a,10b-pentamethyl-8-((R)Show More⌵

Mol. Formula:
C30H49NO4

M.W.:
487.73

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.43

Polar Surface Area:
75.63

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4246233

Name:
NA

Mol. Formula:
C36H50FNO3

M.W.:
563.80

5 activity values

2 unique targets

Type:
Small molecule

AlogP:
7.89

Polar Surface Area:
62.32

HBA:
3

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4245155

Name:
(5R,6S,8R,9R,10R,12R,13R,14R,17S)-6,12-bis(allyloxy)-4,4,8,10,14-pentamethyShow More⌵

Mol. Formula:
C36H58O4

M.W.:
554.86

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
8.34

Polar Surface Area:
44.76

HBA:
4

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA4244884

Name:
NA

Mol. Formula:
C36H51NO3

M.W.:
545.81

5 activity values

2 unique targets

Type:
Small molecule

AlogP:
7.75

Polar Surface Area:
62.32

HBA:
3

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA4244417

Name:
methyl 3-((3S,3aR,4R,5aR,6R,7S,9aR,9bR)-4-hydroxy-6,9a,9b-trimethyl-8-oxo-7Show More⌵

Mol. Formula:
C31H50O5

M.W.:
502.74

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.27

Polar Surface Area:
72.83

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4242918

Name:
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17Show More⌵

Mol. Formula:
C30H50O4

M.W.:
474.73

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.92

Polar Surface Area:
66.76

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4241915

Name:
(1S,3aR,3bR,8R,9R,10bR,12R,12aR)-12-Hydroxy-3a,3b,6,6,10a-pentamethyl-1-((RShow More⌵

Mol. Formula:
C30H48O5

M.W.:
488.71

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.85

Polar Surface Area:
72.83

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA4241384

Name:
ethyl N-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentametShow More⌵

Mol. Formula:
C34H55NO6S

M.W.:
605.88

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.98

Polar Surface Area:
94.09

HBA:
7

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.34

DETAILS