Compounds

ALA3350848

Name:
(1R,3S)-5-[2-[(R)-1-((1R,4S)-4-Hydroxy-1,5-dimethyl-5-nitro-hexyl)-7a-methyShow More⌵

Mol. Formula:
C27H43NO5

M.W.:
461.64

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.96

Polar Surface Area:
103.83

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA3350847

Name:
(1R,3S)-5-[2-[(R)-1-((1R,4R)-4-Hydroxy-1,5-dimethyl-5-nitro-hexyl)-7a-methyShow More⌵

Mol. Formula:
C27H43NO5

M.W.:
461.64

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.96

Polar Surface Area:
103.83

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA3350688

Name:
(S)-5-((R)-2-{(R)-4-[2-[(3S,5R)-3,5-Dihydroxy-2-methylene-cyclohex-(E)-ylidShow More⌵

Mol. Formula:
C28H43NO4

M.W.:
457.66

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.14

Polar Surface Area:
81.00

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3350292

Name:
(S)-5-((R)-2-{(R)-4-[2-[(3S,5R)-3,5-Dihydroxy-2-methylene-cyclohex-(E)-ylidShow More⌵

Mol. Formula:
C28H43NO4

M.W.:
457.66

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.14

Polar Surface Area:
81.00

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3349826

Name:
(1R,3S)-5-[2-[(R)-1-((1R,4S)-4-Hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahyShow More⌵

Mol. Formula:
C27H44O3

M.W.:
416.65

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.56

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA2114211

Name:
(S)-1-Benzyl-5-((R)-2-{(R)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylene-cyclohexShow More⌵

Mol. Formula:
C34H47NO4

M.W.:
533.75

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.71

Polar Surface Area:
81.00

HBA:
4

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

Tacalcitol

Name:
5-{2-[1-(4-Hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-ylidene]Show More⌵

Mol. Formula:
C27H44O3

M.W.:
416.65

15 activity values

9 unique targets

Type:
Small molecule

AlogP:
5.56

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA565352

Name:
(1R,2S,3S)-5-(2-((1R,3aS,7aR)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methShow More⌵

Mol. Formula:
C33H48O3

M.W.:
492.74

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
7.10

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA579065

Name:
(1R,2S,3S)-2-benzyl-5-(2-((1R,3aS,7aR)-1-((R)-6-hydroxy-6-methylheptan-2-ylShow More⌵

Mol. Formula:
C34H50O3

M.W.:
506.77

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
7.17

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA577479

Name:
(1R,2S,3S)-2-butyl-5-(2-((1R,3aS,7aR)-1-((R)-6-hydroxy-6-methylheptan-2-yl)Show More⌵

Mol. Formula:
C31H52O3

M.W.:
472.75

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
7.12

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA565982

Name:
(1R,2S,3R)-5-(2-((1R,3aS,7aR)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methShow More⌵

Mol. Formula:
C30H50O5

M.W.:
490.73

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.08

Polar Surface Area:
90.15

HBA:
5

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA565973

Name:
(1R,2S,3S)-5-(2-((1R,3aS,7aR)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methShow More⌵

Mol. Formula:
C30H50O4

M.W.:
474.73

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.70

Polar Surface Area:
80.92

HBA:
4

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA583232

Name:
(1R,2S,3S)-5-(2-((1R,3aS,7aR)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methShow More⌵

Mol. Formula:
C28H46O3

M.W.:
430.67

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.95

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA583001

Name:
(2R,3S)-1-{[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzyloxShow More⌵

Mol. Formula:
C27H44O3

M.W.:
419.66

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.70

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA452939

Name:
(3S,5S)-1-(3,5-dibutoxybenzyl)-5-((R)-2-((1R,3aS,7aR)-4-(2-((3S,5R)-3,5-dihShow More⌵

Mol. Formula:
C42H63NO6

M.W.:
677.97

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
8.06

Polar Surface Area:
99.46

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA449281

Name:
(3S,5S)-1-(3,5-dipropoxybenzyl)-5-((R)-2-((1R,3aS,7aR)-4-(2-((3S,5R)-3,5-diShow More⌵

Mol. Formula:
C40H59NO6

M.W.:
649.91

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
7.28

Polar Surface Area:
99.46

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA443390

Name:
(3S,5S)-1-(3,5-diethoxybenzyl)-5-((R)-2-((1R,3aS,7aR)-4-(2-((3S,5R)-3,5-dihShow More⌵

Mol. Formula:
C38H55NO6

M.W.:
621.86

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.50

Polar Surface Area:
99.46

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA505817

Name:
(3S,5S)-1-(3,5-dihydroxybenzyl)-5-((R)-2-((1R,3aS,7aR)-4-(2-((3S,5R)-3,5-diShow More⌵

Mol. Formula:
C34H47NO6

M.W.:
565.75

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.12

Polar Surface Area:
121.46

HBA:
6

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA508344

Name:
(3S,5R)-1-(3-(3,5-bis(trifluoromethyl)phenyl)propyl)-5-((R)-2-((1R,3aS,7aR)Show More⌵

Mol. Formula:
C38H49F6NO4

M.W.:
697.80

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
8.18

Polar Surface Area:
81.00

HBA:
4

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA453500

Name:
(3R,5S)-1-(3-(3,5-bis(trifluoromethyl)phenyl)propyl)-5-((R)-2-((1R,3aS,7aR)Show More⌵

Mol. Formula:
C38H49F6NO4

M.W.:
697.80

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
8.18

Polar Surface Area:
81.00

HBA:
4

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.24

DETAILS