Compounds

Type:
Unknown

AlogP:
0.63

Polar Surface Area:
133.52

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA5092991

Name:
biphenyl-2,3',4,5',6-pentakisphosphate

Mol. Formula:
C12H15O20P5

M.W.:
634.10

Type:
Unknown

AlogP:
0.71

Polar Surface Area:
333.80

HBA:
10

HBD:
10

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA5092487

Name:
4,4'-(ethane-1,2-diylbis(oxy))bis(benzene-4,2,1-triyl) tetrakis(dihydrogen Show More⌵

Mol. Formula:
C14H18O18P4

M.W.:
598.18

1 activity values

Type:
Unknown

AlogP:
1.03

Polar Surface Area:
285.50

HBA:
10

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA5087243

Name:
biphenyl-3,3',4,4',5,5'-hexakisphosphate

Mol. Formula:
C12H16O24P6

M.W.:
730.08

Type:
Unknown

AlogP:
0.18

Polar Surface Area:
400.56

HBA:
12

HBD:
12

#RO5 Violations:
3

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA5081948

Name:
6,6'-difluoro biphenyl-3,3',4,4'-tetrakisphosphate

Mol. Formula:
C12H12F2O16P4

M.W.:
574.10

Type:
Unknown

AlogP:
1.52

Polar Surface Area:
267.04

HBA:
8

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA5080660

Name:
5,5'-ethane-1,2-diylbis(oxy)bis(benzene-1,2,4-trisphosphate)

Mol. Formula:
C14H20O26P6

M.W.:
790.13

4 activity values

Type:
Unknown

AlogP:
-0.03

Polar Surface Area:
419.02

HBA:
14

HBD:
12

#RO5 Violations:
3

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA5078323

Name:
biphenyl-2,2',4,4',5,5'-hexakisphosphate

Mol. Formula:
C12H16O24P6

M.W.:
730.08

Type:
Unknown

AlogP:
0.18

Polar Surface Area:
400.56

HBA:
12

HBD:
12

#RO5 Violations:
3

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA4566548

Name:
Benzene 1,2,3-trisphosphate

Mol. Formula:
C6H9O12P3

M.W.:
366.05

5 activity values

3 unique targets

Type:
Unknown

AlogP:
0.10

Polar Surface Area:
200.28

HBA:
6

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4561065

Name:
3-hydroxybenzene 1,2,4-trisphosphate

Mol. Formula:
C6H9O13P3

M.W.:
382.05

Type:
Unknown

AlogP:
-0.19

Polar Surface Area:
220.51

HBA:
7

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA4538474

Name:
Benzene 1,2,4,5-tetrakisphosphate

Mol. Formula:
C6H10O16P4

M.W.:
462.03

13 activity values

4 unique targets

Type:
Unknown

AlogP:
-0.43

Polar Surface Area:
267.04

HBA:
8

HBD:
8

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA4473747

Name:
Benzene 1,2,4-trisphosphate

Mol. Formula:
C6H9O12P3

M.W.:
366.05

4 activity values

2 unique targets

Type:
Unknown

AlogP:
0.10

Polar Surface Area:
200.28

HBA:
6

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4454154

Name:
Benzene 1,2,3,5-tetrakisphosphate

Mol. Formula:
C6H10O16P4

M.W.:
462.03

2 unique targets

Type:
Unknown

AlogP:
-0.43

Polar Surface Area:
267.04

HBA:
8

HBD:
8

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA4453163

Name:
Benzene 1,3,5-trisphosphate

Mol. Formula:
C6H9O12P3

M.W.:
366.05

2 unique targets

Type:
Unknown

AlogP:
0.10

Polar Surface Area:
200.28

HBA:
6

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4294694

Name:
3-((4-chlorobenzyl)oxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridine

Mol. Formula:
C20H21ClN4O

M.W.:
368.87

Type:
Small molecule

AlogP:
4.10

Polar Surface Area:
51.97

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA4294481

Name:
(S)-5-(5-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)pyridin-3-yl)thiophene-2-caShow More⌵

Mol. Formula:
C18H11Cl2FN2OS

M.W.:
393.27

Type:
Small molecule

AlogP:
6.27

Polar Surface Area:
45.91

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4294032

Name:
(R)-5-(5-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)pyridin-3-yl)-N,N-dimethylpShow More⌵

Mol. Formula:
C19H17Cl2FN4O

M.W.:
407.28

Type:
Small molecule

AlogP:
5.19

Polar Surface Area:
51.14

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA4293975

Name:
(5-(5-((2,4-dichlorobenzyl)oxy)pyridin-3-yl)thiophen-2-yl)methanol

Mol. Formula:
C17H13Cl2NO2S

M.W.:
366.27

Type:
Small molecule

AlogP:
5.19

Polar Surface Area:
42.35

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4293925

Name:
5-((2,4-dichlorobenzyl)oxy)-6'-fluoro-3,3'-bipyridine

Mol. Formula:
C17H11Cl2FN2O

M.W.:
349.19

Type:
Small molecule

AlogP:
5.17

Polar Surface Area:
35.01

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA4293596

Name:
3-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)-5-((2-(trifluoromethyl)benzyl)oxy)pyShow More⌵

Mol. Formula:
C21H21F3N4O

M.W.:
402.42

Type:
Small molecule

AlogP:
4.47

Polar Surface Area:
51.97

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4293128

Name:
5'-((2,4-dichlorobenzyl)oxy)-5-nitro-[3,3'-bipyridin]-6-amine

Mol. Formula:
C17H12Cl2N4O3

M.W.:
391.21