Compounds

Type:
Small molecule

AlogP:
6.02

Polar Surface Area:
145.91

HBA:
9

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
25

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA608197

Name:
(S)-3-[(R)-9-((2R,5S)-5-{(1S,4S)-1,4-Dihydroxy-4-[(2S,5S)-5-((R)-1-hydroxy-Show More⌵

Mol. Formula:
C37H68O10

M.W.:
672.94

4 activity values

Type:
Small molecule

AlogP:
4.99

Polar Surface Area:
166.14

HBA:
10

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
25

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

Iromycin A

Name:
6-((2E,5E)-3,7-dimethylocta-2,5-dienyl)-4-hydroxy-3-methyl-5-propylpyridin-Show More⌵

Mol. Formula:
C19H29NO2

M.W.:
303.45

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
4.43

Polar Surface Area:
53.09

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA257864

Name:
4-hydroxy-3-methyl-6-((2E,5E)-3-methylocta-2,5-dienyl)-5-propylpyridin-2(1HShow More⌵

Mol. Formula:
C18H27NO2

M.W.:
289.42

Type:
Small molecule

AlogP:
4.19

Polar Surface Area:
53.09

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA272780

Name:
4-hydroxy-6-((2E,5E)-7-hydroxy-3-methylocta-2,5-dienyl)-3-methyl-5-propylpyShow More⌵

Mol. Formula:
C18H27NO3

M.W.:
305.42

Type:
Small molecule

AlogP:
3.16

Polar Surface Area:
73.32

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA272356

Name:
4,5-dihydroxy-6-[(E,E)-(3,7-dimethylocta-2,5-dienyl]-3-methyl-5-propyl-5H-pShow More⌵

Mol. Formula:
C19H29NO3

M.W.:
319.44

Type:
Small molecule

AlogP:
4.27

Polar Surface Area:
69.89

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA272059

Name:
2,3-dihydroxy-6-[(E,E)-(3,7-dimethylocta-2,5-dienyl]-3-methyl-5-propyl-3H-pShow More⌵

Mol. Formula:
C19H29NO3

M.W.:
319.44

Type:
Small molecule

AlogP:
4.27

Polar Surface Area:
69.89

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA270644

Name:
6-(3,7-dimethyloctanyl)-4-hydroxy-3-methyl-5-propyl-1H-pyridin-2-one

Mol. Formula:
C19H33NO2

M.W.:
307.48

Type:
Small molecule

AlogP:
4.74

Polar Surface Area:
53.09

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA256056

Name:
6-((2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dienyl)-4-methoxy-3-methyl-5-propShow More⌵

Mol. Formula:
C20H31NO3

M.W.:
333.47

Type:
Small molecule

AlogP:
3.85

Polar Surface Area:
62.32

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA270201

Name:
6-((2E,5E)-3,7-dimethylocta-2,5-dienyl)-4-methoxy-3-methyl-5-propylpyridin-Show More⌵

Mol. Formula:
C20H31NO2

M.W.:
317.47

Type:
Small molecule

AlogP:
4.74

Polar Surface Area:
42.09

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA256051

Name:
6-((2E,5E)-3,7-dimethylocta-2,5-dienyl)-3-methyl-2-oxo-5-propyl-1,2-dihydroShow More⌵

Mol. Formula:
C21H31NO3

M.W.:
345.48

Type:
Small molecule

AlogP:
4.65

Polar Surface Area:
59.16

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA256863

Name:
6-((2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dienyl)-3-methyl-2-oxo-5-propyl-1Show More⌵

Mol. Formula:
C21H31NO4

M.W.:
361.48

Type:
Small molecule

AlogP:
3.77

Polar Surface Area:
79.39

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA256862

Name:
(E)-4-hydroxy-3-methyl-6-(3-methyloct-2-enyl)-5-propyl-2H-pyran-2-one

Mol. Formula:
C18H28O3

M.W.:
292.42

Type:
Small molecule

AlogP:
4.68

Polar Surface Area:
50.44

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA272324

Name:
(E)-4-hydroxy-3-methyl-6-(3-methyloct-2-enyl)-5-propylpyridin-2(1H)-one

Mol. Formula:
C18H29NO2

M.W.:
291.44

2 activity values

Type:
Small molecule

AlogP:
4.41

Polar Surface Area:
53.09

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA258096

Name:
4-hydroxy-3-methyl-5-propyl-6-[(E,E)-3,7,7-trimethylocta-2,5-dienyl]-1H-pyrShow More⌵

Mol. Formula:
C20H31NO2

M.W.:
317.47

2 activity values

Type:
Small molecule

AlogP:
4.82

Polar Surface Area:
53.09

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA258095

Name:
6-((2E,5E)-3,7-dimethylocta-2,5-dienyl)-4-hydroxy-3-methyl-5-propyl-2H-pyraShow More⌵

Mol. Formula:
C19H28O3

M.W.:
304.43

Type:
Small molecule

AlogP:
4.70

Polar Surface Area:
50.44

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA258094

Name:
4-hydroxy-3-methyl-5-propyl-6-((2E,5E)-3,7,7-trimethylocta-2,5-dienyl)-2H-pShow More⌵

Mol. Formula:
C20H30O3

M.W.:
318.46

Type:
Small molecule

AlogP:
5.09

Polar Surface Area:
50.44

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

Piericidin A

Name:
2-((2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-teShow More⌵

Mol. Formula:
C25H37NO4

M.W.:
415.57

132 activity values

19 unique targets

Type:
Small molecule

AlogP:
5.46

Polar Surface Area:
71.81

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA379529

Name:
(R)-1-[(2R,5R,2'R,5'R)-5'-((R)-1-hydroxy-propyl)-octahydro-[2,2']bifuranyl-Show More⌵

Mol. Formula:
C22H42O4

M.W.:
370.57

Type:
Small molecule

AlogP:
4.74

Polar Surface Area:
58.92

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA211345

Name:
(R)-5-Ethyl-1-[(2R,5R,2'R,5'R)-5'-((R)-5-ethyl-1-hydroxy-nonyl)-octahydro-[Show More⌵

Mol. Formula:
C30H58O4

M.W.:
482.79