Compounds

Type:
Unknown

AlogP:
3.81

Polar Surface Area:
61.03

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4758100

Name:
7-{[3-(4-Flourophenyl)-4,5-dihydro-1,2-oxazol-5-yl
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Mol. Formula:
C20H16FNO4

M.W.:
353.35

Type:
Unknown

AlogP:
3.81

Polar Surface Area:
61.03

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4753040

Name:
7-{[3-(3,4,5-Trimethoxyphenyl)-4,5-dihydro-1,2-oxa
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Mol. Formula:
C23H23NO7

M.W.:
425.44

Type:
Unknown

AlogP:
3.70

Polar Surface Area:
88.72

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4794604

Name:
7-[3-(2-Chloro-6-fluoro-phenyl)-4,5-dihydro-isoxaz
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Mol. Formula:
C20H15ClFNO4

M.W.:
387.79

3 activity values

1 unique targets

Type:
Unknown

AlogP:
4.47

Polar Surface Area:
61.03

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA4791929

Name:
7-[3-(4-Methoxy-phenyl)-4,5-dihydro-isoxazol-5-ylm
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Mol. Formula:
C21H19NO5

M.W.:
365.39

3 activity values

1 unique targets

Type:
Unknown

AlogP:
3.68

Polar Surface Area:
70.26

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4103398

Name:
2-(2-Isoselenocyanato-ethyl)-benzo[de]isoquinoline
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Mol. Formula:
C15H10N2O2Se

M.W.:
329.22

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4100958

Name:
5-Nitro-[2-(2-isoselenocyanato-ethyl)]-benzo[de]is
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Mol. Formula:
C15H9N3O4Se

M.W.:
374.21

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4084498

Name:
2-(6-Isoselenocyanato-hexyl)-benzo[de]isoquinoline
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Mol. Formula:
C19H18N2O2Se

M.W.:
385.32

37 activity values

8 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4074200

Name:
2-(2-isoselenourea-ethyl)-benzo[de]isoquinoline-1,
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Mol. Formula:
C15H14BrN3O2Se

M.W.:
427.16

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4062822

Name:
2-(4-Isoselenocyanato-butyl)-benzo[de]isoquinoline
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Mol. Formula:
C17H14N2O2Se

M.W.:
357.27

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4081990

Name:
5-Nitro-[2-(2-isoselenourea-ethyl)]-benzo[de]isoqu
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Mol. Formula:
C15H13BrN4O4Se

M.W.:
472.16

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4748694

Name:
7-{[3-(4-(Trifluoromethyl)phenyl)-4,5-dihydro-1,2-
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Mol. Formula:
C21H16F3NO4

M.W.:
403.36

Type:
Unknown

AlogP:
4.69

Polar Surface Area:
61.03

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA4785477

Name:
7-[3-(3-Methoxy-phenyl)-4,5-dihydro-isoxazol-5-ylm
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Mol. Formula:
C21H19NO5

M.W.:
365.39

Type:
Unknown

AlogP:
3.68

Polar Surface Area:
70.26

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4796534

Name:
4-Methyl-7-(3-naphthalen-2-yl-4,5-dihydro-isoxazol
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Mol. Formula:
C24H19NO4

M.W.:
385.42

Type:
Unknown

AlogP:
4.83

Polar Surface Area:
61.03

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA2018421

Name:
3',5-Diallyl-2,2'-dihydroxy-1,1'-biphenyl

Mol. Formula:
C18H18O2

M.W.:
266.34

16 activity values

Type:
Small molecule

AlogP:
4.22

Polar Surface Area:
40.46

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA2018420

Name:
3,3'-Diallyl-2'-hydroxy-4-methoxy-1,1'-biphenyl

Mol. Formula:
C19H20O2

M.W.:
280.37

16 activity values

Type:
Small molecule

AlogP:
4.52

Polar Surface Area:
29.46

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA2018419

Name:
3,3'-Diallyl-4-methoxy-4'-hydroxy-1,1'-biphenyl

Mol. Formula:
C19H20O2

M.W.:
280.37

33 activity values

Type:
Small molecule

AlogP:
4.52

Polar Surface Area:
29.46

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA2018418

Name:
2,6-Di-(4'-methoxy-3'-allylphenyl)-phenol

Mol. Formula:
C29H30O3

M.W.:
426.56

16 activity values

Type:
Small molecule

AlogP:
6.93

Polar Surface Area:
38.69

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA1806660

Name:
2-(5-nitro-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)
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Mol. Formula:
C15H12N4O4S

M.W.:
344.35

36 activity values

Type:
Small molecule

AlogP:
1.97

Polar Surface Area:
130.39

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA1806659

Name:
2-[2-(Isothiourea)ethyl]-1H-benzo[de]isoquinoline-
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Mol. Formula:
C15H13N3O2S

M.W.:
299.36

34 activity values