Compounds

Type:
Small molecule

AlogP:
3.24

Polar Surface Area:
58.56

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA1322675

Name:
1-[2-(4-Amino-2-hydroxy-heptyloxy)-phenyl]-3-pheny
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Cas Number:
107381-32-8

Mol. Formula:
C21H27NO3

M.W.:
341.45

49 activity values

18 unique targets

Type:
Small molecule

AlogP:
3.24

Polar Surface Area:
58.56

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA168258

Name:
(R)-1-[2-((R)-1-Hydroxy-ethyl)-phenoxy]-propan-2-o
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Mol. Formula:
C11H16O3

M.W.:
196.25

Type:
Small molecule

AlogP:
1.50

Polar Surface Area:
49.69

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA170328

Name:
(R)-1-[2-((S)-1-Hydroxy-ethyl)-phenoxy]-propan-2-o
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Mol. Formula:
C11H16O3

M.W.:
196.25

Type:
Small molecule

AlogP:
1.50

Polar Surface Area:
49.69

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA353163

Name:
(S)-1-[2-((S)-1-Hydroxy-ethyl)-phenoxy]-propan-2-o
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Mol. Formula:
C11H16O3

M.W.:
196.25

Type:
Small molecule

AlogP:
1.50

Polar Surface Area:
49.69

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA349429

Name:
(S)-1-[2-((R)-1-Hydroxy-ethyl)-phenoxy]-propan-2-o
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Mol. Formula:
C11H16O3

M.W.:
196.25

Type:
Small molecule

AlogP:
1.50

Polar Surface Area:
49.69

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA146565

Name:
1-(4-{3-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2-hyd
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Cas Number:
214627-82-4

Mol. Formula:
C21H25FN2O3

M.W.:
372.44

Type:
Small molecule

AlogP:
2.59

Polar Surface Area:
53.01

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA146671

Name:
1-[4-(2-Hydroxy-3-morpholin-4-yl-propoxy)-phenyl]-
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Cas Number:
132948-69-7

Mol. Formula:
C15H21NO4

M.W.:
279.34

Type:
Small molecule

AlogP:
0.96

Polar Surface Area:
59.00

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA148201

Name:
1-{2-[3-(3,3-Diphenyl-propylamino)-2-hydroxy-propo
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Mol. Formula:
C37H37NO3

M.W.:
543.71

Type:
Small molecule

AlogP:
7.21

Polar Surface Area:
58.56

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA145861

Name:
1-{2-[3-(2,2-Diphenyl-ethylamino)-2-hydroxy-propox
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Mol. Formula:
C32H33NO3

M.W.:
479.62

Type:
Small molecule

AlogP:
5.66

Polar Surface Area:
58.56

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA149235

Name:
1-[2-(3-Diisopropylamino-2-hydroxy-propoxy)-5-hydr
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Mol. Formula:
C24H33NO4

M.W.:
399.53

Type:
Small molecule

AlogP:
4.07

Polar Surface Area:
70.00

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA357023

Name:
1-[2-(3-Diisopropylamino-2-hydroxy-propoxy)-phenyl
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Mol. Formula:
C28H35NO3

M.W.:
433.59

Type:
Small molecule

AlogP:
5.51

Polar Surface Area:
49.77

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA422315

Name:
1-[2-(2-Hydroxy-3-morpholin-4-yl-propoxy)-phenyl]-
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Mol. Formula:
C26H29NO4

M.W.:
419.52

Type:
Small molecule

AlogP:
3.73

Polar Surface Area:
59.00

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA146135

Name:
1-[3-(2-Hydroxy-3-piperidin-1-yl-propoxy)-phenyl]-
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Mol. Formula:
C23H29NO3

M.W.:
367.49

Type:
Small molecule

AlogP:
3.73

Polar Surface Area:
49.77

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA146084

Name:
1-(3-{3-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2-hyd
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Mol. Formula:
C28H31FN2O3

M.W.:
462.57

Type:
Small molecule

AlogP:
4.20

Polar Surface Area:
53.01

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA147055

Name:
1-{2-[2-Hydroxy-3-(4-hydroxy-4-phenyl-piperidin-1-
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Mol. Formula:
C33H35NO4

M.W.:
509.65

Type:
Small molecule

AlogP:
5.38

Polar Surface Area:
70.00

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA357004

Name:
1-[3-(2-Hydroxy-3-piperidin-1-yl-propoxy)-phenyl]-
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Cas Number:
63990-51-2

Mol. Formula:
C16H23NO3

M.W.:
277.36

Type:
Small molecule

AlogP:
2.11

Polar Surface Area:
49.77

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA343400

Name:
1-[5-Benzyloxy-2-(2-hydroxy-3-piperidin-1-yl-propo
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Mol. Formula:
C30H35NO4

M.W.:
473.61

Type:
Small molecule

AlogP:
5.31

Polar Surface Area:
59.00

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA147788

Name:
1-{2-[2-Hydroxy-3-(4-phenyl-piperazin-1-yl)-propox
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Mol. Formula:
C28H32N2O3

M.W.:
444.58

Type:
Small molecule

AlogP:
4.06

Polar Surface Area:
53.01

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA149234

Name:
1-[2-(2-Hydroxy-3-phenylamino-propoxy)-phenyl]-3-p
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Mol. Formula:
C24H25NO3

M.W.:
375.47