Compounds

Type:
Unknown

AlogP:
4.27

Polar Surface Area:
60.44

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

Cornuside

Name:
Cornuside

Mol. Formula:
C24H30O14

M.W.:
542.49

Type:
Unknown

AlogP:
-1.00

Polar Surface Area:
221.90

HBA:
14

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA4864856

Name:
Secologanoside

Mol. Formula:
C16H22O11

M.W.:
390.34

Type:
Unknown

AlogP:
-1.98

Polar Surface Area:
183.21

HBA:
9

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA4862269

Name:
Secoxyloganin

Mol. Formula:
C17H24O11

M.W.:
404.37

Type:
Unknown

AlogP:
-1.89

Polar Surface Area:
172.21

HBA:
10

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA4860632

Name:
Demethoxy-cornuside

Mol. Formula:
C23H28O14

M.W.:
528.46

Type:
Unknown

AlogP:
-1.09

Polar Surface Area:
232.90

HBA:
13

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA4175249

Name:
8-Fluoro-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenanthriShow More⌵

Mol. Formula:
C17H10F7NO2

M.W.:
393.26

18 activity values

9 unique targets

Type:
Small molecule

AlogP:
4.44

Polar Surface Area:
53.09

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA4174942

Name:
4-Fluoro-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6(5H)Show More⌵

Mol. Formula:
C16H8F7NO2

M.W.:
379.23

Type:
Small molecule

AlogP:
4.13

Polar Surface Area:
53.09

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4174199

Name:
2-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-4-methylphenanthridin-6(5H)Show More⌵

Mol. Formula:
C17H11F6NO2

M.W.:
375.27

20 activity values

10 unique targets

Type:
Small molecule

AlogP:
4.30

Polar Surface Area:
53.09

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4173799

Name:
8-Fluoro-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenanShow More⌵

Mol. Formula:
C18H12F7NO2

M.W.:
407.29

18 activity values

9 unique targets

Type:
Small molecule

AlogP:
4.45

Polar Surface Area:
42.23

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA4171805

Name:
4-Ethyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6(5H)-Show More⌵

Mol. Formula:
C18H13F6NO2

M.W.:
389.30

Type:
Small molecule

AlogP:
4.56

Polar Surface Area:
53.09

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA4170774

Name:
9-Fluoro-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6(5H)Show More⌵

Mol. Formula:
C16H8F7NO2

M.W.:
379.23

Type:
Small molecule

AlogP:
4.13

Polar Surface Area:
53.09

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4167377

Name:
2-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenanthridin-6Show More⌵

Mol. Formula:
C18H13F6NO2

M.W.:
389.30

Type:
Small molecule

AlogP:
4.31

Polar Surface Area:
42.23

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA4164293

Name:
7-Fluoro-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6(5H)Show More⌵

Mol. Formula:
C16H8F7NO2

M.W.:
379.23

Type:
Small molecule

AlogP:
4.13

Polar Surface Area:
53.09

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4163940

Name:
2-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-4-propylphenanthridin-6(5H)Show More⌵

Mol. Formula:
C19H15F6NO2

M.W.:
403.32

Type:
Small molecule

AlogP:
4.95

Polar Surface Area:
53.09

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA4163497

Name:
2-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-4-methoxyphenanthridin-6(5HShow More⌵

Mol. Formula:
C17H11F6NO3

M.W.:
391.27

Type:
Small molecule

AlogP:
4.00

Polar Surface Area:
62.32

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4160128

Name:
8-Fluoro-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6(5H)Show More⌵

Mol. Formula:
C16H8F7NO2

M.W.:
379.23

Type:
Small molecule

AlogP:
4.13

Polar Surface Area:
53.09

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4085241

Name:
rac-5-((1S,2R)-6-fluoro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,2,Show More⌵

Mol. Formula:
C22H20F4N2O3

M.W.:
436.41

11 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.50

Polar Surface Area:
85.35

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA4082878

Name:
5-(4-(3-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyShow More⌵

Mol. Formula:
C22H22F4N2O3

M.W.:
438.42

11 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.45

Polar Surface Area:
85.35

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3986969

Name:
N-{4-(3-Methoxyphenoxy)phenyl}benzenesulfonamide

Mol. Formula:
C19H17NO4S

M.W.:
355.42

Type:
Small molecule

AlogP:
4.29

Polar Surface Area:
64.63

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA3983437

Name:
1-(3,5-difluorobenzyl)-5-(2-oxo-2H-chromen-6-yl)-1H-pyrrole-2-carbonitrile

Mol. Formula:
C21H12F2N2O2

M.W.:
362.33