Compounds

ALA2075014

Name:
Propanol-NAC

Mol. Formula:
C8H15NO4S

M.W.:
221.28

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
-0.31

Polar Surface Area:
86.63

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA2075010

Name:
Ethyl-NAC

Mol. Formula:
C7H13NO3S

M.W.:
191.25

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.33

Polar Surface Area:
66.40

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA2075007

Name:
Benzyl-NAC

Mol. Formula:
C13H17NO3S

M.W.:
267.35

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.60

Polar Surface Area:
55.40

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA2075003

Name:
diCl-vinyl-NAC

Mol. Formula:
C7H9Cl2NO3S

M.W.:
258.13

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.59

Polar Surface Area:
66.40

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

Ac-nle-oh

Name:
N-acetylnorleucine

Mol. Formula:
C8H15NO3

M.W.:
173.21

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.77

Polar Surface Area:
66.40

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA2075000

Name:
Br,Cl,diF-NAC

Mol. Formula:
C7H9BrClF2NO3S

M.W.:
340.57

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.86

Polar Surface Area:
66.40

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA2074999

Name:
Cl-triF-NAC

Mol. Formula:
C7H9ClF3NO3S

M.W.:
279.67

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.44

Polar Surface Area:
66.40

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA2074996

Name:
Propyl-NAC

Mol. Formula:
C9H17NO3S

M.W.:
219.31

4 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.11

Polar Surface Area:
66.40

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA2074995

Name:
Allyl-NAC

Mol. Formula:
C8H13NO3S

M.W.:
203.26

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.49

Polar Surface Area:
66.40

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA2074994

Name:
3-Phenyl-propyl-NAC

Mol. Formula:
C14H19NO3S

M.W.:
281.38

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.94

Polar Surface Area:
66.40

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA2074993

Name:
diBr,diF-NAC

Mol. Formula:
C7H9Br2F2NO3S

M.W.:
385.02

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.02

Polar Surface Area:
66.40

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA2074991

Name:
PentaCl-butadiene-NAC

Mol. Formula:
C9H8Cl5NO3S

M.W.:
387.50

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.84

Polar Surface Area:
66.40

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA2074990

Name:
Dodecyl-NAC

Mol. Formula:
C17H33NO3S

M.W.:
331.52

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.23

Polar Surface Area:
66.40

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2074931

Name:
MeHg-gammma-Glu-Cys

Mol. Formula:
C9H16HgN2O5S

M.W.:
464.89

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2074930

Name:
MeHg-glutathione

Mol. Formula:
C11H19HgN3O6S

M.W.:
521.95

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2074929

Name:
MeHg-L-cysteine

Mol. Formula:
C3H7HgNO2S

M.W.:
321.75

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2074928

Name:
MeHg-penicillamine

Mol. Formula:
C6H10Hg2O4S2

M.W.:
611.46

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2074842

Name:
MeHg-DMPS

Mol. Formula:
C5H12Hg2O3S3

M.W.:
617.53

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2074808

Name:
MeHg-NAC

Mol. Formula:
C6H11HgNO3S

M.W.:
377.82

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2074714

Name:
N-acetyl leukotriene E4

Mol. Formula:
C25H39NO6S

M.W.:
481.66

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.49

Polar Surface Area:
123.93

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.12

DETAILS