Compounds

Type:
Small molecule

AlogP:
6.17

Polar Surface Area:
73.80

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA4098452

Name:
7-Hydroxy-2-oxo-2H-chromene-3-carboxylic Acid [3-(2-Hydroxyphenyl)propyl]amShow More⌵

Mol. Formula:
C19H17NO5

M.W.:
339.35

Type:
Small molecule

AlogP:
2.57

Polar Surface Area:
99.77

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4092708

Name:
2-[5-chloro-2-[(2,3,4,5,6-pentabromophenyl)methylcarbamoyl]phenoxy]acetic aShow More⌵

Mol. Formula:
C16H9Br5ClNO4

M.W.:
714.22

Type:
Small molecule

AlogP:
6.55

Polar Surface Area:
75.63

HBA:
3

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA4092206

Name:
2-Oxo-2H-chromene-3-carboxylic Acid [3-(4-Hydroxyphenyl)-propyl]amide

Mol. Formula:
C19H17NO4

M.W.:
323.35

4 activity values

Type:
Small molecule

AlogP:
2.86

Polar Surface Area:
79.54

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA4089817

Name:
7-Hydroxy-2-oxo-2H-chromene-3-carboxylic Acid [3-(4-Fluorophenyl)propyl]amiShow More⌵

Mol. Formula:
C19H16FNO4

M.W.:
341.34

23 activity values

11 unique targets

Type:
Small molecule

AlogP:
3.00

Polar Surface Area:
79.54

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA4089816

Name:
7-Hydroxy-2-(4-methoxyphenylimino)-2H-chromene-3-carboxylic Acid [3-(3-HydrShow More⌵

Mol. Formula:
C26H24N2O5

M.W.:
444.49

Type:
Small molecule

AlogP:
4.45

Polar Surface Area:
104.29

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4084456

Name:
7-Hydroxy-2-oxo-2H-chromene-3-carboxylic Acid [3-(4-Methoxyphenyl)propyl]amShow More⌵

Mol. Formula:
C20H19NO5

M.W.:
353.37

Type:
Small molecule

AlogP:
2.87

Polar Surface Area:
88.77

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4082424

Name:
(3S,5R,6R,8S,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methylhexadecahydro-1H-cShow More⌵

Mol. Formula:
C19H32O4

M.W.:
324.46

Type:
Small molecule

AlogP:
1.84

Polar Surface Area:
80.92

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA4081954

Name:
7-Hydroxy-2-oxo-2H-chromene-3-carboxylic Acid [3-(4-Hydroxyphenyl)propyl]amShow More⌵

Mol. Formula:
C19H17NO5

M.W.:
339.35

32 activity values

11 unique targets

Type:
Small molecule

AlogP:
2.57

Polar Surface Area:
99.77

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4081953

Name:
8-Hydroxy-2-oxo-2H-chromene-3-carboxylic Acid [3-(4-Hydroxyphenyl)propyl]amShow More⌵

Mol. Formula:
C19H17NO5

M.W.:
339.35

Type:
Small molecule

AlogP:
2.57

Polar Surface Area:
99.77

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4071421

Name:
7-Hydroxy-2-oxo-2H-chromene-3-carboxylic Acid [3-(3-Hydroxyphenyl)propyl]amShow More⌵

Mol. Formula:
C19H17NO5

M.W.:
339.35

Type:
Small molecule

AlogP:
2.57

Polar Surface Area:
99.77

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4071420

Name:
7-Hydroxy-2-oxo-2H-chromene-3-carboxylic Acid [4-(4-Hydroxyphenyl)butyl]amiShow More⌵

Mol. Formula:
C20H19NO5

M.W.:
353.37

Type:
Small molecule

AlogP:
2.96

Polar Surface Area:
99.77

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA4068704

Name:
7-Hydroxy-2-oxo-2H-chromene-3-carboxylic Acid [3-(3,5-Difluorophenyl)propylShow More⌵

Mol. Formula:
C19H15F2NO4

M.W.:
359.33

Type:
Small molecule

AlogP:
3.14

Polar Surface Area:
79.54

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4062779

Name:
7-Hydroxy-2-oxo-2H-chromene-3-carboxylic Acid (3-p-tolylpropyl)amide

Mol. Formula:
C20H19NO4

M.W.:
337.38

Type:
Small molecule

AlogP:
3.17

Polar Surface Area:
79.54

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA4060049

Name:
7-Hydroxy-2-oxo-2H-chromene-3-carboxylic Acid [3-(3-Fluorophenyl)propyl]amiShow More⌵

Mol. Formula:
C19H16FNO4

M.W.:
341.34

Type:
Small molecule

AlogP:
3.00

Polar Surface Area:
79.54

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA3739556

Name:
Silibinin

Mol. Formula:
C25H22O10

M.W.:
482.44

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.36

Polar Surface Area:
155.14

HBA:
10

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA2440426

Name:
7-Hydroxy-2-(4-iodophenylimino)-2H-chromene-3-carboxylic acid pyridin-2-ylaShow More⌵

Mol. Formula:
C21H14IN3O3

M.W.:
483.27

Type:
Small molecule

AlogP:
4.62

Polar Surface Area:
87.72

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA2440418

Name:
8-Hydroxy-2-(4-methoxy-phenylimino)-2H-chromene-3-carboxylic acid pyridin-2Show More⌵

Mol. Formula:
C22H17N3O4

M.W.:
387.40

4 activity values

Type:
Small molecule

AlogP:
4.03

Polar Surface Area:
96.95

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA2440417

Name:
7-Hydroxy-2-(4-methoxyphenylimino)-2H-chromene-3-carboxylic acid benzylamidShow More⌵

Mol. Formula:
C24H20N2O4

M.W.:
400.43

10 activity values

Type:
Small molecule

AlogP:
4.31

Polar Surface Area:
84.06

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA2440411

Name:
7-Hydroxy-2-(4-methoxyphenylimino)-2H-chromene-3-carboxylic acid iso-propylShow More⌵

Mol. Formula:
C20H20N2O4

M.W.:
352.39