Compounds

Type:
Small molecule

AlogP:
3.53

Polar Surface Area:
56.85

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA2272792

Name:
(E/Z)-7-(4-chlorophenyl)-5,7-dihydro-4H-pyrano[3,4
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Mol. Formula:
C15H15ClN2O3

M.W.:
306.75

Type:
Small molecule

AlogP:
3.36

Polar Surface Area:
56.85

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA2272791

Name:
(E/Z)-7-(4-chlorophenyl)-5,7-dihydro-4H-pyrano[3,4
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Mol. Formula:
C14H13ClN2O3

M.W.:
292.72

Type:
Small molecule

AlogP:
2.97

Polar Surface Area:
56.85

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA2272790

Name:
(E/Z)-7-(4-chlorophenyl)-5,7-dihydro-4H-pyrano[3,4
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Mol. Formula:
C13H11ClN2O3

M.W.:
278.70

Type:
Small molecule

AlogP:
2.80

Polar Surface Area:
67.85

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA2272665

Name:
Turmerone

Mol. Formula:
C15H22O

M.W.:
218.34

12 activity values

Type:
Small molecule

AlogP:
4.21

Polar Surface Area:
17.07

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA2272550

Name:
7-(4-chlorophenyl)-5,7-dihydro-4H-pyrano[3,4-c]iso
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Mol. Formula:
C13H10ClNO3

M.W.:
263.68

Type:
Small molecule

AlogP:
2.80

Polar Surface Area:
52.33

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA2272549

Name:
(7-(4-chlorophenyl)-5,7-dihydro-4H-pyrano[3,4-c]is
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Mol. Formula:
C13H12ClNO3

M.W.:
265.70

Type:
Small molecule

AlogP:
2.48

Polar Surface Area:
55.49

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA2272548

Name:
7-(4-chlorophenyl)-3-((tetrahydro-2H-pyran-2-yloxy
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Mol. Formula:
C18H20ClNO4

M.W.:
349.81

Type:
Small molecule

AlogP:
4.03

Polar Surface Area:
53.72

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA2272547

Name:
(E/Z)-7-(2-chlorophenyl)-5,7-dihydro-4H-pyrano[3,4
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Mol. Formula:
C16H15ClN2O3

M.W.:
318.76

Type:
Small molecule

AlogP:
3.53

Polar Surface Area:
56.85

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA2272546

Name:
(E/Z)-7-(2-chlorophenyl)-5,7-dihydro-4H-pyrano[3,4
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Mol. Formula:
C15H15ClN2O3

M.W.:
306.75

Type:
Small molecule

AlogP:
3.36

Polar Surface Area:
56.85

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA2272545

Name:
(E/Z)-7-(2-chlorophenyl)-5,7-dihydro-4H-pyrano[3,4
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Mol. Formula:
C14H13ClN2O3

M.W.:
292.72

Type:
Small molecule

AlogP:
2.97

Polar Surface Area:
56.85

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA2272544

Name:
(E/Z)-7-(2-chlorophenyl)-5,7-dihydro-4H-pyrano[3,4
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Mol. Formula:
C13H11ClN2O3

M.W.:
278.69

Type:
Small molecule

AlogP:
2.80

Polar Surface Area:
67.85

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA2272542

Name:
7-(2-chlorophenyl)-5,7-dihydro-4H-pyrano[3,4-c]iso
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Mol. Formula:
C13H10ClNO3

M.W.:
263.68

Type:
Small molecule

AlogP:
2.80

Polar Surface Area:
52.33

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA2272541

Name:
(7-(2-chlorophenyl)-5,7-dihydro-4H-pyrano[3,4-c]is
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Mol. Formula:
C13H12ClNO3

M.W.:
265.70

Type:
Small molecule

AlogP:
2.48

Polar Surface Area:
55.49

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA2272540

Name:
7-(2-chlorophenyl)-3-((tetrahydro-2H-pyran-2-yloxy
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Mol. Formula:
C18H20ClNO4

M.W.:
349.81

Type:
Small molecule

AlogP:
4.03

Polar Surface Area:
53.72

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA2272373

Name:
N-(2,4-Dihydroxythiobenzoyl)thionicotinamide

Mol. Formula:
C13H10N2O2S2

M.W.:
290.37

Type:
Small molecule

AlogP:
2.13

Polar Surface Area:
65.38

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA2272371

Name:
N-(2,4-Dihydroxythiobenzoyl)-3-chlorophenylthiosem
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Mol. Formula:
C14H12ClN3O2S2

M.W.:
353.86

Type:
Small molecule

AlogP:
2.92

Polar Surface Area:
76.55

HBA:
4

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA2272370

Name:
N-(2,4-Dihydroxythiobenzoyl)-4-fluorophenylthiosem
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Mol. Formula:
C14H12FN3O2S2

M.W.:
337.40

Type:
Small molecule

AlogP:
2.40

Polar Surface Area:
76.55

HBA:
4

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA2272369

Name:
N-(2,4-Dihydroxythiobenzoyl)-9-fluorenohydrazone

Mol. Formula:
C20H14N2O2S

M.W.:
346.41

Type:
Small molecule

AlogP:
3.80

Polar Surface Area:
64.85

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA2272368

Name:
N-(2,4-Dihydroxythiobenzoyl)benzophenone Hydrazone

Mol. Formula:
C20H16N2O2S

M.W.:
348.43