Compounds

ALA5281189

Name:
Dehydrorosin

Mol. Formula:
C19H16O8

M.W.:
372.33

Type:
---

AlogP:
1.96

Polar Surface Area:
105.20

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA5273798

Name:
4'-hydroxy-6'-methoxy-2-methyl-3',4-dioxo-3'H-spiro[cyclohexa[2,5]diene-1,1Show More⌵

Mol. Formula:
C17H14O7

M.W.:
330.29

Type:
---

AlogP:
1.74

Polar Surface Area:
99.13

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA4592496

Name:
((2S,3R,4S,5R)-4-chloro-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2,4-difShow More⌵

Mol. Formula:
C9H12ClF2N2O14P3

M.W.:
538.57

5 activity values

5 unique targets

Type:
Unknown

AlogP:
-0.66

Polar Surface Area:
244.14

HBA:
11

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA4555315

Name:
((2S,3R,4R,5R)-4-chloro-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-fluorShow More⌵

Mol. Formula:
C10H15ClFN2O14P3

M.W.:
534.60

6 activity values

6 unique targets

Type:
Unknown

AlogP:
-0.57

Polar Surface Area:
244.14

HBA:
11

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA4440367

Name:
((2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2,4-difluoro-3-hShow More⌵

Mol. Formula:
C10H15F2N2O14P3

M.W.:
518.15

5 activity values

5 unique targets

Type:
Unknown

AlogP:
-0.84

Polar Surface Area:
244.14

HBA:
11

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA3144215

Name:
N2-(p-n-Butylphenyl)-2'-deoxyguanosine 5'-Triphosphate (BuPdGTP)

Mol. Formula:
C20H28N5O13P3

M.W.:
639.39

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.27

Polar Surface Area:
258.70

HBA:
13

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA3138442

Name:
2-[(3S,5S,10S,13R,17R)-17-((R)-1,5-Dimethyl-hexyl)-10,13-dimethyl-hexadecahShow More⌵

Mol. Formula:
C29H52O2

M.W.:
432.73

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
7.49

Polar Surface Area:
29.46

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3138325

Name:
(S)-4-((5R,10R,13R,17R)-3-Hydroxy-5,10,13-trimethyl-hexadecahydro-cyclopentShow More⌵

Mol. Formula:
C25H42O3

M.W.:
390.61

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
5.90

Polar Surface Area:
57.53

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA3138039

Name:
1-[(3S,5S,10S,13R,17R)-17-((R)-1,5-Dimethyl-hexyl)-10,13-dimethyl-hexadecahShow More⌵

Mol. Formula:
C29H52O3

M.W.:
448.73

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
6.80

Polar Surface Area:
49.69

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA2115349

Name:
2-(4-Butyl-phenylamino)-9-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)Show More⌵

Mol. Formula:
C20H25N5O4

M.W.:
399.45

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.85

Polar Surface Area:
125.29

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA1652469

Name:
[({[({2-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]ethoxy}methyl)(hydroxy)Show More⌵

Mol. Formula:
C11H19N6O10P3

M.W.:
488.23

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.37

Polar Surface Area:
241.47

HBA:
12

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA1652468

Name:
{[({2-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]ethoxy}methyl)(hydroxy)phShow More⌵

Mol. Formula:
C11H18N6O7P2

M.W.:
408.25

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.25

Polar Surface Area:
194.94

HBA:
10

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA1652467

Name:
({[({[2-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)ethoxy]methyl}(hydroxy)phoShow More⌵

Mol. Formula:
C8H14N5O11P3

M.W.:
449.15

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
-0.91

Polar Surface Area:
249.41

HBA:
11

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA1652466

Name:
[({[2-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)ethoxy]methyl}(hydroxy)phospShow More⌵

Mol. Formula:
C8H13N5O8P2

M.W.:
369.17

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
-1.03

Polar Surface Area:
202.88

HBA:
9

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

5α-cholestan-3β-ol

Name:
(3S,5S,10S,13R,17R)-17-((R)-1,5-Dimethyl-hexyl)-10,13-dimethyl-hexadecahydrShow More⌵

Mol. Formula:
C27H48O

M.W.:
388.68

11 activity values

8 unique targets

Type:
Small molecule

AlogP:
7.47

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA425779

Name:
(E)-methyl-3,6-dioxo-4-docosenoate

Mol. Formula:
C23H40O4

M.W.:
380.57

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.12

Polar Surface Area:
60.44

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA437310

Name:
(2R,3S,4R)-methyl 1-(2-(1H-indol-3-yl)ethyl)-4-hydroxy-5-(2-oxotetradecylidShow More⌵

Mol. Formula:
C36H48N2O4

M.W.:
572.79

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
7.68

Polar Surface Area:
82.63

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA207651

Name:
(3aR,4R,7S,7aS)-dimethyl 3,5-dihexadecyl-1-oxo-7-(phenethylcarbamoyl)-3a,4,Show More⌵

Mol. Formula:
C54H87NO6

M.W.:
846.29

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
13.72

Polar Surface Area:
98.77

HBA:
6

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
36

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA208804

Name:
(2S,3S,4S)-methyl 1-benzyl-2-ethyl-4-hydroxy-5-(2-oxotetradecylidene)pyrrolShow More⌵

Mol. Formula:
C29H45NO4

M.W.:
471.68

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
6.19

Polar Surface Area:
66.84

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA379409

Name:
(2S,3S,4R)-methyl 1-benzyl-2-ethyl-4-hydroxy-5-(2-oxotetradecylidene)pyrrolShow More⌵

Mol. Formula:
C29H45NO4

M.W.:
471.68

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
6.19

Polar Surface Area:
66.84

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.18

DETAILS