Compounds

Type:
Unknown

AlogP:
4.09

Polar Surface Area:
32.78

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA4546592

Name:
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-(5-methylhexahydropyrrolo[3,4-c]pyrrShow More⌵

Mol. Formula:
C23H27F9N4O2

M.W.:
562.48

Type:
Unknown

AlogP:
4.45

Polar Surface Area:
39.26

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4522687

Name:
(S)-1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-(3-hydroxypyrrolidin-1-yl)-4-(trShow More⌵

Mol. Formula:
C20H22F9N3O3

M.W.:
523.40

Type:
Unknown

AlogP:
4.02

Polar Surface Area:
56.25

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4469632

Name:
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(bis(1-methyl-1H-indazol-5-yl)methyl)piShow More⌵

Mol. Formula:
C25H24F6N6O2

M.W.:
554.50

Type:
Unknown

AlogP:
4.80

Polar Surface Area:
68.42

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA4468639

Name:
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-chloro-2-(4-(2-fluoroethyl)piperazinShow More⌵

Mol. Formula:
C21H26ClF7N4O2

M.W.:
534.90

Type:
Unknown

AlogP:
4.18

Polar Surface Area:
39.26

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4468636

Name:
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(2-(tetrahydro-1H-furo[3,4-c]pyrrol-5(3Show More⌵

Mol. Formula:
C22H24F9N3O3

M.W.:
549.43

Type:
Unknown

AlogP:
4.54

Polar Surface Area:
45.25

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4458086

Name:
1,1,1,3,3,3-hexafluoropropan-2-yl 4-((3-(1-acetylpiperidin-4-yl)-1-methyl-1Show More⌵

Mol. Formula:
C20H27F6N5O3

M.W.:
499.46

Type:
Unknown

AlogP:
2.89

Polar Surface Area:
70.91

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4450804

Name:
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-chloro-6-morpholinobenzyl)piperazineShow More⌵

Mol. Formula:
C19H22ClF6N3O3

M.W.:
489.84

Type:
Unknown

AlogP:
3.92

Polar Surface Area:
45.25

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4450649

Name:
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-(8-oxa-2-azaspiro[4.5]decan-2-yl)-4-Show More⌵

Mol. Formula:
C24H28F9N3O3

M.W.:
577.49

Type:
Unknown

AlogP:
5.46

Polar Surface Area:
45.25

HBA:
5

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA4439400

Name:
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-((1R,5S)-3-oxa-8-azabicyclo[3.2.1]ocShow More⌵

Mol. Formula:
C22H24F9N3O3

M.W.:
549.43

Type:
Unknown

AlogP:
4.82

Polar Surface Area:
45.25

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA4437377

Name:
(R)-1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-(3-hydroxypyrrolidin-1-yl)-4-(trShow More⌵

Mol. Formula:
C20H22F9N3O3

M.W.:
523.40

Type:
Unknown

AlogP:
4.02

Polar Surface Area:
56.25

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4435014

Name:
(R)-1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4-chloro-2-(hexahydropyrrolo[1,2-cShow More⌵

Mol. Formula:
C22H27ClF6N4O2

M.W.:
528.93

Type:
Unknown

AlogP:
4.72

Polar Surface Area:
39.26

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4216420

Name:
tert-butyl 2-(2-(4-fluorobenzylthio)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-Show More⌵

Mol. Formula:
C20H23FN2O3S

M.W.:
390.48

7 activity values

Type:
Small molecule

AlogP:
4.12

Polar Surface Area:
61.31

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

Darapladib-impurity

Name:
N-(2-(diethylamino)ethyl)-2-(2-(4-fluorobenzylthio)-6,7-dihydro-5H-cyclopenShow More⌵

Mol. Formula:
C36H38F4N4O2S

M.W.:
666.79

7 activity values

Type:
Small molecule

AlogP:
7.83

Polar Surface Area:
58.56

HBA:
6

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA4208988

Name:
Tert-butyl-2-(2-((4-fluorobenzyl)thio)-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenShow More⌵

Mol. Formula:
C20H23FN2O3S

M.W.:
390.48

8 activity values

Type:
Small molecule

AlogP:
3.51

Polar Surface Area:
61.19

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA4104989

Name:
N-(4-(N-(4-(Naphthalen-2-yloxy)-2-(methoxyl)phenyl)sulfamoyl)phenyl)acetamiShow More⌵

Mol. Formula:
C25H22N2O5S

M.W.:
462.53

1 activity values

Type:
Small molecule

AlogP:
5.40

Polar Surface Area:
93.73

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA4104461

Name:
N-(4-(N-(4-(4-Chloro-3-methylphenoxy)-3-cyanophenyl)sulfamoyl)phenyl)acetamShow More⌵

Mol. Formula:
C22H18ClN3O4S

M.W.:
455.92

1 activity values

Type:
Small molecule

AlogP:
5.07

Polar Surface Area:
108.29

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4104065

Name:
N-(3-(4-(N-(4-(4-chloro-3-(trifluoromethyl)phenoxy)-3-cyanophenyl)sulfamoylShow More⌵

Mol. Formula:
C25H21ClF3N3O4S

M.W.:
551.97

1 activity values

Type:
Small molecule

AlogP:
5.89

Polar Surface Area:
108.29

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA4101871

Name:
N-(4-(N-(3-Fluoro-4-(naphthalen-2-yloxy)phenyl)sulfamoyl)phenyl)acetamide

Mol. Formula:
C24H19FN2O4S

M.W.:
450.49

Type:
Small molecule

AlogP:
5.53

Polar Surface Area:
84.50

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4100925

Name:
N-(4-(N-(3-Cyano-4-(naphthalen-2-ylamino)phenyl)sulfamoyl)phenyl)acetamide

Mol. Formula:
C25H20N4O3S

M.W.:
456.53