Compounds

Type:
Unknown

AlogP:
1.36

Polar Surface Area:
97.16

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA4546760

Name:
N-[(1S)-1-Benzyl-2-[(3-fluoro-2-oxo-propyl)amino]-
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Mol. Formula:
C23H20F2N2O3

M.W.:
410.42

4 activity values

Type:
Unknown

AlogP:
2.97

Polar Surface Area:
75.27

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4550440

Name:
l-(Cyclohexylmethyl)-3-(5-nitrothiazol-2-yl)urea

Mol. Formula:
C11H16N4O3S

M.W.:
284.34

Type:
Unknown

AlogP:
2.75

Polar Surface Area:
97.16

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA4549686

Name:
Benzyl N-[(1S)-1-benzyl-2-(2-cyanoethylamino)-2-ox
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Mol. Formula:
C20H21N3O3

M.W.:
351.41

Type:
Unknown

AlogP:
2.55

Polar Surface Area:
91.22

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA4549247

Name:
1-(4-fluorobenzyl)-3-(5-nitrothiazol-2-yl)urea

Mol. Formula:
C11H9FN4O3S

M.W.:
296.28

Type:
Unknown

AlogP:
2.51

Polar Surface Area:
97.16

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4525169

Name:
N-[(1S)-1-Benzyl-2-[(3-fluoro-2-oxo-propyl)amino]-
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Mol. Formula:
C22H20FN3O3

M.W.:
393.42

Type:
Unknown

AlogP:
2.23

Polar Surface Area:
88.16

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA4555963

Name:
1-(3-bromobenzyl)-3-(5-nitrothiazol-2-yl)urea

Mol. Formula:
C11H9BrN4O3S

M.W.:
357.19

Type:
Unknown

AlogP:
3.14

Polar Surface Area:
97.16

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA5219720

Name:
3,6,10,13-Tetrahydroxy-2-oxatetracyclo[6.6.2.04,16
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Mol. Formula:
C15H8O7

M.W.:
300.22

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
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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

ALA5218486

Name:
N-[3-(diethylamino)propyl]-8-oxo-10-azatetracyclo[
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Cas Number:
1160852-22-1

Mol. Formula:
C24H25N3O2

M.W.:
387.48

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

ALA5205843

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

Mol. Formula:
C31H50O3

M.W.:
470.74

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

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