Compounds

Probucol Disuccinate

Name:
Succinic acid mono-(2,6-di-tert-butyl-4-{1-[3,5-di-tert-butyl-4-(3-carboxy-Show More⌵

Mol. Formula:
C39H56O8S2

M.W.:
717.00

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
10.04

Polar Surface Area:
127.20

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA85477

Name:
5-Hydroxy-pentanoic acid 2,6-di-tert-butyl-4-[1-(3,5-di-tert-butyl-4-hydroxShow More⌵

Mol. Formula:
C36H56O4S2

M.W.:
616.97

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
10.27

Polar Surface Area:
66.76

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA83395

Name:
4-Hydroxy-butyric acid 2,6-di-tert-butyl-4-[1-(3,5-di-tert-butyl-4-hydroxy-Show More⌵

Mol. Formula:
C35H54O4S2

M.W.:
602.95

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
9.88

Polar Surface Area:
66.76

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA313980

Name:
{2,6-Di-tert-butyl-4-[1-(3,5-di-tert-butyl-4-hydroxy-phenylsulfanyl)-1-methShow More⌵

Mol. Formula:
C35H52O6S2

M.W.:
632.93

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
9.21

Polar Surface Area:
93.06

HBA:
7

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA85705

Name:
4-Hydroxy-3,3-dimethyl-butyric acid 2,6-di-tert-butyl-4-[1-(3,5-di-tert-butShow More⌵

Mol. Formula:
C37H58O4S2

M.W.:
631.00

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
10.52

Polar Surface Area:
66.76

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA315487

Name:
3,4-Dihydroxy-butyric acid 2,6-di-tert-butyl-4-[1-(3,5-di-tert-butyl-4-hydrShow More⌵

Mol. Formula:
C35H54O5S2

M.W.:
618.95

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
8.85

Polar Surface Area:
86.99

HBA:
7

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA315559

Name:
Pentanedioic acid mono-{2,6-di-tert-butyl-4-[1-(3,5-di-tert-butyl-4-hydroxyShow More⌵

Mol. Formula:
C36H54O5S2

M.W.:
630.96

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
10.36

Polar Surface Area:
83.83

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA83010

Name:
2,6-di(tert-butyl)-4-{1-[3,5-di(tert-butyl)-4-hydroxyphenylsulfanyl]-1-methShow More⌵

Mol. Formula:
C37H52O7S2

M.W.:
672.95

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
9.64

Polar Surface Area:
110.13

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

AGI 1067

Name:
Succinic acid mono-{2,6-di-tert-butyl-4-[1-(3,5-di-tert-butyl-4-hydroxy-pheShow More⌵

Mol. Formula:
C35H52O5S2

M.W.:
616.93

17 activity values

9 unique targets

Type:
Small molecule

AlogP:
9.97

Polar Surface Area:
83.83

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA86083

Name:
Hydroxy-acetic acid 2,6-di-tert-butyl-4-[1-(3,5-di-tert-butyl-4-hydroxy-pheShow More⌵

Mol. Formula:
C33H50O4S2

M.W.:
574.89

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
9.10

Polar Surface Area:
66.76

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA87881

Name:
Octanedioic acid mono-{2,6-di-tert-butyl-4-[1-(3,5-di-tert-butyl-4-hydroxy-Show More⌵

Mol. Formula:
C39H60O5S2

M.W.:
673.04

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
11.53

Polar Surface Area:
83.83

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA312723

Name:
Succinic acid 2,6-di-tert-butyl-4-[1-(3,5-di-tert-butyl-4-hydroxy-phenylsulShow More⌵

Mol. Formula:
C36H54O5S2

M.W.:
630.96

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
10.06

Polar Surface Area:
72.83

HBA:
7

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA82014

Name:
Oxalic acid mono-{2,6-di-tert-butyl-4-[1-(3,5-di-tert-butyl-4-hydroxy-phenyShow More⌵

Mol. Formula:
C33H48O5S2

M.W.:
588.88

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
9.19

Polar Surface Area:
83.83

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA419854

Name:
3-Hydroxy-propionic acid 2,6-di-tert-butyl-4-[1-(3,5-di-tert-butyl-4-hydroxShow More⌵

Mol. Formula:
C34H52O4S2

M.W.:
588.92

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
9.49

Polar Surface Area:
66.76

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA313781

Name:
2,2,3,3,4,4-Hexafluoro-pentanedioic acid mono-{2,6-di-tert-butyl-4-[1-(3,5-Show More⌵

Mol. Formula:
C36H48F6O5S2

M.W.:
738.90

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
11.10

Polar Surface Area:
83.83

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA85719

Name:
(S)-2-Hydroxy-pentanedioic acid 1-{2,6-di-tert-butyl-4-[1-(3,5-di-tert-butyShow More⌵

Mol. Formula:
C36H54O6S2

M.W.:
646.96

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
9.33

Polar Surface Area:
104.06

HBA:
7

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA84054

Name:
(R)-2-Phenylacetylamino-succinic acid 4-{2,6-di-tert-butyl-4-[1-(3,5-di-terShow More⌵

Mol. Formula:
C43H59NO6S2

M.W.:
750.08

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
10.31

Polar Surface Area:
112.93

HBA:
7

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA52632

Name:
4-Chloro-3-nitro-N,N-dipentyl-benzenesulfonamide

Mol. Formula:
C16H25ClN2O4S

M.W.:
376.91

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.62

Polar Surface Area:
80.52

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

3,5-Dichlorobenzonitrile

Name:
3,5-Dichloro-benzonitrile

Mol. Formula:
C7H3Cl2N

M.W.:
172.01

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.87

Polar Surface Area:
23.79

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.59

DETAILS

o-Chloronitrobenzene solution

Name:
1-Chloro-2-nitro-benzene

Mol. Formula:
C6H4ClNO2

M.W.:
157.56

14 activity values

12 unique targets

Type:
Small molecule

AlogP:
2.25

Polar Surface Area:
43.14

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.46

DETAILS