Compounds

Type:
Small molecule

AlogP:
5.29

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA304377

Name:
Sodium salt 1-(3,5-dichloro-phenyl)-4,4,5,5,5-pentafluoro-3-oxo-pent-1-en-1Show More⌵

Mol. Formula:
C11H4Cl2F5NaO2

M.W.:
357.04

40 activity values

Type:
Small molecule

AlogP:
4.66

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA67046

Name:
Sodium salt 1-(3,5-dichloro-phenyl)-4,4,5,5-tetrafluoro-3-oxo-pent-1-en-1-oShow More⌵

Mol. Formula:
C11H5Cl2F4NaO2

M.W.:
339.05

3 activity values

Type:
Small molecule

AlogP:
4.36

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA67548

Name:
Sodium salt 1-(3,5-dichloro-phenyl)-4,4,4-trifluoro-3-oxo-but-1-en-1-olate

Mol. Formula:
C10H4Cl2F3NaO2

M.W.:
307.03

Type:
Small molecule

AlogP:
4.02

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA302553

Name:
Sodium salt 1-(3,4-difluoro-phenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxo-hex-1-eShow More⌵

Mol. Formula:
C12H4F9NaO2

M.W.:
374.13

Type:
Small molecule

AlogP:
4.27

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA69343

Name:
Sodium salt 1-(4-chloro-phenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxo-hex-1-en-1-Show More⌵

Mol. Formula:
C12H5ClF7NaO2

M.W.:
372.60

Type:
Small molecule

AlogP:
4.64

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA307776

Name:
Sodium salt 4,4,5,5,6,6,6-heptafluoro-3-oxo-1-(3-trifluoromethyl-phenyl)-heShow More⌵

Mol. Formula:
C13H5F10NaO2

M.W.:
406.15

Type:
Small molecule

AlogP:
5.01

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA69536

Name:
Sodium salt 1-(3,4-dichloro-phenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxo-hex-1-eShow More⌵

Mol. Formula:
C12H4Cl2F7NaO2

M.W.:
407.04

Type:
Small molecule

AlogP:
5.29

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA307107

Name:
Sodium salt 4,4,5,5,6,6,6-heptafluoro-3-oxo-1-(4-trifluoromethyl-phenyl)-heShow More⌵

Mol. Formula:
C13H5F10NaO2

M.W.:
406.15

Type:
Small molecule

AlogP:
5.01

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA68000

Name:
3-(2-Chloro-3,3,3-trifluoro-propenyl)-2,2-dimethyl-cyclopropanecarboxylic aShow More⌵

Mol. Formula:
C23H22ClF3O2

M.W.:
422.87

7 activity values

7 unique targets

Type:
Small molecule

AlogP:
6.66

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA306021

Name:
Sodium salt 1-(3,5-dibromo-phenyl)-4,4,5,5,6,6,6-heptafluoro-3-oxo-hex-1-enShow More⌵

Mol. Formula:
C12H4Br2F7NaO2

M.W.:
495.95

Type:
Small molecule

AlogP:
5.51

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA275995

Name:
1-Chloro-2-trifluoromethanesulfonylmethanesulfonyl-benzene

Mol. Formula:
C8H6ClF3O4S2

M.W.:
322.71

Type:
Small molecule

AlogP:
2.01

Polar Surface Area:
68.28

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA12627

Name:
2-Chloro-1-fluoro-4-trifluoromethanesulfonylmethanesulfonyl-benzene

Mol. Formula:
C8H5ClF4O4S2

M.W.:
340.70

Type:
Small molecule

AlogP:
2.14

Polar Surface Area:
68.28

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA12613

Name:
1-Trifluoromethanesulfonylmethanesulfonyl-3-trifluoromethyl-benzene

Mol. Formula:
C9H6F6O4S2

M.W.:
356.26

Type:
Small molecule

AlogP:
2.37

Polar Surface Area:
68.28

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA12894

Name:
1-Nitro-4-trifluoromethanesulfonylmethanesulfonyl-benzene

Mol. Formula:
C8H6F3NO6S2

M.W.:
333.26

Type:
Small molecule

AlogP:
1.26

Polar Surface Area:
111.42

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA12863

Name:
Methanesulfonic acid 4-trifluoromethanesulfonylmethanesulfonyl-phenyl ester

Mol. Formula:
C9H9F3O7S3

M.W.:
382.36

Type:
Small molecule

AlogP:
0.69

Polar Surface Area:
111.65

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA274544

Name:
1-Chloro-4-(1-trifluoromethanesulfonyl-ethanesulfonyl)-benzene

Mol. Formula:
C9H8ClF3O4S2

M.W.:
336.74

Type:
Small molecule

AlogP:
2.39

Polar Surface Area:
68.28

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA12295

Name:
2-Chloro-1-(1,1,2,2-tetrafluoro-ethylsulfanyl)-4-trifluoromethanesulfonylmeShow More⌵

Mol. Formula:
C10H6ClF7O4S3

M.W.:
454.79

Type:
Small molecule

AlogP:
3.96

Polar Surface Area:
68.28

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA441906

Name:
1-(1,1,2,2-Tetrafluoro-ethoxy)-4-trifluoromethanesulfonylmethanesulfonyl-beShow More⌵

Mol. Formula:
C10H7F7O5S2

M.W.:
404.28

Type:
Small molecule

AlogP:
2.59

Polar Surface Area:
77.51

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA12254

Name:
1-(Nonafluorobutane-1-sulfonylmethanesulfonyl)-4-trifluoromethoxy-benzene

Mol. Formula:
C12H6F12O5S2

M.W.:
522.28