Compounds

Type:
Unknown

AlogP:
1.00

Polar Surface Area:
144.69

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA3797584

Name:
1-(4,4'-bipyridin-2-yl)-3-hydroxypyridin-4(1H)-one

Mol. Formula:
C15H11N3O2

M.W.:
265.27

2 activity values

Type:
Small molecule

AlogP:
2.00

Polar Surface Area:
68.01

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA3798854

Name:
1-(2,4'-bipyridin-2'-yl)-3-hydroxypyridin-4(1H)-on
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Mol. Formula:
C15H11N3O2

M.W.:
265.27

2 activity values

Type:
Small molecule

AlogP:
2.00

Polar Surface Area:
68.01

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA3799913

Name:
3-hydroxy-1-(4-phenylpyridin-2-yl)pyridin-4(1H)-on
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Mol. Formula:
C16H12N2O2

M.W.:
264.28

14 activity values

7 unique targets

Type:
Small molecule

AlogP:
2.61

Polar Surface Area:
55.12

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA3770406

Name:
Entacapone

Mol. Formula:
C15H16N2O5

M.W.:
304.30

Type:
Small molecule

AlogP:
2.92

Polar Surface Area:
124.46

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA3425739

Name:
1-(biphenyl-3-yl)-5-hydroxy-2-(hydroxy(phenyl)meth
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Mol. Formula:
C24H19NO3

M.W.:
369.42

Type:
Small molecule

AlogP:
4.29

Polar Surface Area:
62.46

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA3425738

Name:
1-(biphenyl-3-yl)-5-hydroxy-2-(1-hydroxyethyl)pyri
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Mol. Formula:
C19H17NO3

M.W.:
307.35

8 activity values

Type:
Small molecule

AlogP:
3.26

Polar Surface Area:
62.46

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3425737

Name:
1-(biphenyl-3-yl)-5-hydroxy-2-isopropylpyridin-4(1
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Mol. Formula:
C20H19NO2

M.W.:
305.38

Type:
Small molecule

AlogP:
4.33

Polar Surface Area:
42.23

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3425736

Name:
1-(Biphenyl-3-yl)-5-hydroxy-2-phenylpyridin-4(1H)-
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Mol. Formula:
C23H17NO2

M.W.:
339.39

Type:
Small molecule

AlogP:
4.88

Polar Surface Area:
42.23

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA3425735

Name:
1-(biphenyl-3-yl)-5-hydroxy-2-methylpyridin-4(1H)-
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Mol. Formula:
C18H15NO2

M.W.:
277.32

Type:
Small molecule

AlogP:
3.52

Polar Surface Area:
42.23

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3425734

Name:
1-(Biphenyl-3-yl)-5-hydroxy-2-(methylamino)pyridin
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Mol. Formula:
C17H13NO2

M.W.:
263.30

7 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.21

Polar Surface Area:
42.23

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA3425722

Name:
5-hydroxy-2-(thiophen-2-yl)pyrimidin-4(3H)-one

Mol. Formula:
C8H6N2O2S

M.W.:
194.22

Type:
Small molecule

AlogP:
1.20

Polar Surface Area:
65.98

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA3274781

Name:
5-propylquinolin-8-ol

Mol. Formula:
C12H13NO

M.W.:
187.24

Type:
Small molecule

AlogP:
2.89

Polar Surface Area:
33.12

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.78

DETAILS

ALA3274780

Name:
5-ethylquinolin-8-ol

Cas Number:
39892-35-8

Mol. Formula:
C11H11NO

M.W.:
173.21

Type:
Small molecule

AlogP:
2.50

Polar Surface Area:
33.12

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.72

DETAILS

ALA3274779

Name:
2-(8-hydroxyquinolin-5-yl)ethyl acetate

Mol. Formula:
C13H13NO3

M.W.:
231.25

Type:
Small molecule

AlogP:
2.05

Polar Surface Area:
59.42

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA3274778

Name:
(8-hydroxyquinolin-5-yl)methyl acetate

Cas Number:
58370-96-0

Mol. Formula:
C12H11NO3

M.W.:
217.22

Type:
Small molecule

AlogP:
2.00

Polar Surface Area:
59.42

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3273857

Name:
quinoline-5,8-diol

Mol. Formula:
C9H7NO2

M.W.:
161.16

6 activity values

Type:
Small molecule

AlogP:
1.65

Polar Surface Area:
53.35

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.58

DETAILS

ALA3273182

Name:
N,N,N-Trimethyl-2-(2'-amino-4',5',-dihydroxyphenyl
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Mol. Formula:
C11H20Br2N2O2

M.W.:
372.10

7 activity values

Type:
Small molecule

AlogP:
0.93

Polar Surface Area:
66.48

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA3273181

Name:
2-(2-amino-4,5-dihydroxyphenyl)-N,N-dimethylethana
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Mol. Formula:
C10H18Br2N2O2

M.W.:
358.07

5 activity values

Type:
Small molecule

AlogP:
0.78

Polar Surface Area:
69.72

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA3273180

Name:
1(2-Amino-4',5-dihydroxy phenyl)-1-aminomethylcycl
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Mol. Formula:
C12H19BrN2O2

M.W.:
303.20