Compounds

Type:
Unknown

AlogP:
3.62

Polar Surface Area:
107.22

HBA:
6

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA4476641

Name:
N,N'-(4,4'-(4,4'-(1,3-phenylene)bis(1H-1,2,3-triaz
Show More⌵

Mol. Formula:
C36H40N10O2

M.W.:
644.78

Type:
Unknown

AlogP:
5.03

Polar Surface Area:
126.10

HBA:
10

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4521145

Name:
20(R),24(S)-epoxy-3beta,6alpha,12alpha,16beta,25-p
Show More⌵

Mol. Formula:
C30H50O6

M.W.:
506.72

2 activity values

Type:
Unknown

AlogP:
3.41

Polar Surface Area:
110.38

HBA:
6

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA4568445

Name:
20(R),24(S)-epoxy-3beta,6alpha,12alpha,16beta,25-p
Show More⌵

Mol. Formula:
C30H50O6

M.W.:
506.72

2 activity values

Type:
Unknown

AlogP:
3.57

Polar Surface Area:
110.38

HBA:
6

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4526267

Name:
N,N'-(4,4'-(4,4'-(1,3-phenylene)bis(1H-1,2,3-triaz
Show More⌵

Mol. Formula:
C38H44N10O2

M.W.:
672.84

Type:
Unknown

AlogP:
5.81

Polar Surface Area:
126.10

HBA:
10

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA4878076

Name:
NA

Mol. Formula:
C38H50N6O6

M.W.:
686.85

26 activity values

5 unique targets

Type:
Unknown

AlogP:
3.43

Polar Surface Area:
139.44

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4876099

Name:
NA

Mol. Formula:
C33H42N6O6

M.W.:
618.74

Type:
Unknown

AlogP:
1.87

Polar Surface Area:
139.44

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4875768

Name:
NA

Mol. Formula:
C35H46N6O6

M.W.:
646.79

Type:
Unknown

AlogP:
2.51

Polar Surface Area:
139.44

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4865025

Name:
NA

Mol. Formula:
C36H40N6O6

M.W.:
652.75

Type:
Unknown

AlogP:
2.63

Polar Surface Area:
139.44

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4463229

Name:
N,N'-(4,4'-(4,4'-(1,3-phenylene)bis(1H-1,2,3-triaz
Show More⌵

Mol. Formula:
C36H44N10O2

M.W.:
648.82

Type:
Unknown

AlogP:
5.52

Polar Surface Area:
126.10

HBA:
10

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA4459668

Name:
3-methyl-2-((1-(2-oxo-2-(2-(piperidin-1-yl)ethylam
Show More⌵

Mol. Formula:
C27H31BrN4OS

M.W.:
539.54

11 activity values

Type:
Unknown

AlogP:
4.20

Polar Surface Area:
39.46

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA4459474

Name:
Thiazole orange chloride

Mol. Formula:
C19H17ClN2S

M.W.:
340.88

7 activity values

Type:
Unknown

AlogP:
4.20

Polar Surface Area:
7.12

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA4097807

Name:
[123I]-N,N'-(5-iodo-1,3-phenylene)bis(2,3-dihydrox
Show More⌵

Mol. Formula:
C20H15IN2O6

M.W.:
502.25

5 unique targets

Type:
Small molecule

AlogP:
3.62

Polar Surface Area:
139.12

HBA:
6

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA4474033

Name:
2-((1-(2-(2-(2-(2-aminoethylamino)ethylamino)ethyl
Show More⌵

Mol. Formula:
C26H33ClN6OS

M.W.:
513.11

9 activity values

Type:
Unknown

AlogP:
1.85

Polar Surface Area:
86.30

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4090090

Name:
[123I]-3-Iodo-2-(3,4-dihydroxyphenyl)-7,8-dihydrox
Show More⌵

Mol. Formula:
C15H9IO6

M.W.:
408.14

9 activity values

Type:
Small molecule

AlogP:
2.89

Polar Surface Area:
111.13

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4070673

Name:
[123I]-2-(3,4-dihydroxy-5-iodophenyl)-7,8-dihydrox
Show More⌵

Mol. Formula:
C15H9IO6

M.W.:
408.14

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.89

Polar Surface Area:
111.13

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4062047

Name:
[123I]-(E)-5-Iodo-2-(3-(naphthalen-2-yl)but-2-enam
Show More⌵

Mol. Formula:
C21H16INO3

M.W.:
453.27

12 activity values

5 unique targets

Type:
Small molecule

AlogP:
5.18

Polar Surface Area:
66.40

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4081286

Name:
[123I]-2-(4,5-dihydroxy-2-iodophenyl)-7,8-dihydrox
Show More⌵

Mol. Formula:
C15H9IO6

M.W.:
408.14

Type:
Small molecule

AlogP:
2.89

Polar Surface Area:
111.13

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4076246

Name:
[123I]-4-iodo-2-(3-(naphthalen-2-yl)but-2-enamido)
Show More⌵

Mol. Formula:
C21H16INO3

M.W.:
453.27

Type:
Small molecule

AlogP:
5.18

Polar Surface Area:
66.40

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4545020

Name:
2-((1-(2-(3-(3-aminopropylamino)propylamino)-2-oxo
Show More⌵

Mol. Formula:
C26H32ClN5OS

M.W.:
498.10

16 activity values