Compounds

Type:
---

AlogP:
9.48

Polar Surface Area:
54.37

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
23

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA5219720

Name:
3,6,10,13-Tetrahydroxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),3,Show More⌵

Mol. Formula:
C15H8O7

M.W.:
300.22

1 activity values

Type:
---

AlogP:
1.51

Polar Surface Area:
128.20

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA5219342

Name:
N2-[4-(benzofuran-2-yl)phenyl]-N4-(4-methoxyphenyl)-6-methyl-pyrimidine-2,4Show More⌵

Mol. Formula:
C26H22N4O2

M.W.:
422.49

Type:
---

AlogP:
6.69

Polar Surface Area:
72.21

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

S130

Name:
N-[3-(diethylamino)propyl]-8-oxo-10-azatetracyclo[7.7.1.02,7.013,17]heptadeShow More⌵

Mol. Formula:
C24H25N3O2

M.W.:
387.48

1 activity values

Type:
---

AlogP:
3.91

Polar Surface Area:
62.30

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA5193725

Name:
(E)-4-Oxo-4-(4-tridecylphenyl)but-2-enoic Acid

Mol. Formula:
C23H34O3

M.W.:
358.52

Type:
---

AlogP:
6.36

Polar Surface Area:
54.37

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA5191644

Name:
(E)-4-Oxo-4-(4-pentadecylphenyl)but-2-enoic Acid

Mol. Formula:
C25H38O3

M.W.:
386.58

Type:
---

AlogP:
7.14

Polar Surface Area:
54.37

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA5189507

Name:
(E)-4-(4-Heptadecylphenyl)-4-oxobut-2-enoic Acid

Mol. Formula:
C27H42O3

M.W.:
414.63

Type:
---

AlogP:
7.92

Polar Surface Area:
54.37

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA5182217

Name:
(E)-4-Oxo-4-(4-propylphenyl)but-2-enoic Acid

Mol. Formula:
C13H14O3

M.W.:
218.25

Type:
---

AlogP:
2.46

Polar Surface Area:
54.37

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA5181434

Name:
(E)-4-(4-Nonylphenyl)-4-oxobut-2-enoic Acid

Mol. Formula:
C19H26O3

M.W.:
302.41

Type:
---

AlogP:
4.80

Polar Surface Area:
54.37

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA5181358

Name:
(E)-4-(4-Decylphenyl)-4-oxobut-2-enoic Acid

Mol. Formula:
C20H28O3

M.W.:
316.44

Type:
---

AlogP:
5.19

Polar Surface Area:
54.37

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA5179607

Name:
(E)-4-Oxo-4-(4-pentylphenyl)but-2-enoic Acid

Mol. Formula:
C15H18O3

M.W.:
246.31

Type:
---

AlogP:
3.24

Polar Surface Area:
54.37

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA5178694

Name:
(E)-4-(4-Heptylphenyl)-4-oxobut-2-enoic Acid

Mol. Formula:
C17H22O3

M.W.:
274.36

Type:
---

AlogP:
4.02

Polar Surface Area:
54.37

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA5171371

Name:
(E)-4-(4-Nonadecylphenyl)-4-oxobut-2-enoic Acid

Mol. Formula:
C29H46O3

M.W.:
442.68

Type:
---

AlogP:
8.70

Polar Surface Area:
54.37

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
21

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA4594129

Name:
Benzyl N-[(1S)-1-benzyl-2-[(3-fluoro-2-hydroxy-propyl)amino]-2-oxo-ethyl]caShow More⌵

Mol. Formula:
C20H23FN2O4

M.W.:
374.41

Type:
Unknown

AlogP:
1.97

Polar Surface Area:
87.66

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA4592322

Name:
1-(5-Nitrothiazol-2-yl)-3-(4-(trifluoromethyl)benzyl)urea

Mol. Formula:
C12H9F3N4O3S

M.W.:
346.29

5 activity values

Type:
Unknown

AlogP:
3.39

Polar Surface Area:
97.16

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4590201

Name:
N-[(1S)-1-Benzyl-2-[(3-fluoro-2-oxo-propyl)amino]-2-oxo-ethyl]benzamide

Mol. Formula:
C19H19FN2O3

M.W.:
342.37

20 activity values

19 unique targets

Type:
Unknown

AlogP:
1.68

Polar Surface Area:
75.27

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA4588146

Name:
N-[(1S)-1-Benzyl-2-[(3-fluoro-2-oxo-propyl)amino]-2-oxo-ethyl]-3-chloro-benShow More⌵

Mol. Formula:
C19H18ClFN2O3

M.W.:
376.82

Type:
Unknown

AlogP:
2.34

Polar Surface Area:
75.27

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA4586459

Name:
2-(6,7-Dichloro-3-oxo-3,4-dihydroquinoxalin-2(1H)-ylidene)-N'-(2-hydroxybenShow More⌵

Mol. Formula:
C17H12Cl2N4O3

M.W.:
391.21

Type:
Unknown

AlogP:
3.10

Polar Surface Area:
102.82

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4585551

Name:
6-((3-chloro-2-hydroxypropyl)amino)benzo[cd]indol-2(1H)-one

Mol. Formula:
C14H13ClN2O2

M.W.:
276.72

Type:
Unknown

AlogP:
2.42

Polar Surface Area:
61.36

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA4584747

Name:
2-(3-Oxo-3,4-dihydroquinoxalin-2(1H)-ylidene)-N'-(pyridin-2-ylmethylene)aceShow More⌵

Mol. Formula:
C16H13N5O2

M.W.:
307.31

1 activity values