Compounds

Type:
Small molecule

AlogP:
3.33

Polar Surface Area:
79.29

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA508301

Name:
20,21-epoxybufalin

Mol. Formula:
C24H34O5

M.W.:
402.53

Type:
Small molecule

AlogP:
3.33

Polar Surface Area:
79.29

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA452684

Name:
(1R,2S)-2-(R)-Methyl-2-methyl-propionic acid (3S,5
Show More⌵

Mol. Formula:
C29H40O6

M.W.:
484.63

Type:
Small molecule

AlogP:
4.94

Polar Surface Area:
77.66

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA449210

Name:
(1R,2S)-2-(S)-Methyl-2-methyl-propionic acid (3S,5
Show More⌵

Mol. Formula:
C29H40O6

M.W.:
484.63

Type:
Small molecule

AlogP:
4.94

Polar Surface Area:
77.66

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA501866

Name:
(1R,2S,5R)-Pentanoic acid (3S,5R,8R,9S,10S,13R,17S
Show More⌵

Mol. Formula:
C29H40O6

M.W.:
484.63

Type:
Small molecule

AlogP:
5.09

Polar Surface Area:
77.66

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA454990

Name:
(1R,2S,5S)-Pentanoic acid (3S,5R,8R,9S,10S,13R,17S
Show More⌵

Mol. Formula:
C29H40O6

M.W.:
484.63

Type:
Small molecule

AlogP:
5.09

Polar Surface Area:
77.66

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA486614

Name:
(1R,2R)-Butyric acid (3S,5R,8R,9S,10S,13R,17S)-10,
Show More⌵

Mol. Formula:
C28H38O6

M.W.:
470.61

Type:
Small molecule

AlogP:
4.70

Polar Surface Area:
77.66

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA486613

Name:
(1S,2S)-Butyric acid (3S,5R,8R,9S,10S,13R,17S)-10,
Show More⌵

Mol. Formula:
C28H38O6

M.W.:
470.61

Type:
Small molecule

AlogP:
4.70

Polar Surface Area:
77.66

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA487004

Name:
(1R,2S)-Acetic acid (3S,5R,8R,9S,10S,13R,17S)-10,1
Show More⌵

Mol. Formula:
C26H34O6

M.W.:
442.55

Type:
Small molecule

AlogP:
3.92

Polar Surface Area:
77.66

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA518900

Name:
(1R,2S)-Acetic acid (3S,5R,8R,9S,10S,13R,17S)-10,1
Show More⌵

Mol. Formula:
C26H34O6

M.W.:
442.55

Type:
Small molecule

AlogP:
3.92

Polar Surface Area:
77.66

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA486201

Name:
(5R,8R,9S,10S,13R,17S)-10,13-Dimethyl-17-((1S,6R)-
Show More⌵

Mol. Formula:
C24H30O5

M.W.:
398.50

Type:
Small molecule

AlogP:
3.55

Polar Surface Area:
68.43

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA519412

Name:
(S)-Acetic acid (3S,5R,8R,9S,10S,13R,16S,17R)-3-hy
Show More⌵

Mol. Formula:
C26H34O7

M.W.:
458.55

Type:
Small molecule

AlogP:
2.89

Polar Surface Area:
97.89

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA485820

Name:
20,21-epoxy-cinobufagin

Mol. Formula:
C26H34O7

M.W.:
458.55

Type:
Small molecule

AlogP:
2.89

Polar Surface Area:
97.89

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA91095

Name:
zoanthenol analogue

Mol. Formula:
C19H30ClNO3

M.W.:
355.91

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
49.54

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA90372

Name:
zoanthenol analogue

Mol. Formula:
C30H42ClNO5

M.W.:
532.12

Type:
Small molecule

AlogP:
4.64

Polar Surface Area:
83.68

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA90316

Name:
zoanthenol analogue

Mol. Formula:
C19H29NO3

M.W.:
319.45

Type:
Small molecule

AlogP:
3.45

Polar Surface Area:
38.77

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA89658

Name:
(4aR,4bS,6R,10bS,12aS)-7-Hydroxy-4a,4b,6,9,10b,12a
Show More⌵

Mol. Formula:
C24H32O3

M.W.:
368.52

Type:
Small molecule

AlogP:
5.21

Polar Surface Area:
54.37

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA91194

Name:
zoanthenol analogue

Mol. Formula:
C22H27NO4

M.W.:
369.46

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.11

Polar Surface Area:
66.84

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA432577

Name:
zoanthenol analogue

Mol. Formula:
C29H40ClNO5

M.W.:
518.09