Compounds

ALA105059

Name:
(2-Hydroxy-ethyl)-dimethyl-propyl-ammonium

Mol. Formula:
C7H18NO+

M.W.:
132.23

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.47

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA104083

Name:
2-Methylamino-ethanol

Mol. Formula:
C3H9NO

M.W.:
75.11

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
-0.80

Polar Surface Area:
32.26

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.45

DETAILS

ALA105536

Name:
Ethyl-(2-hydroxy-ethyl)-dimethyl-ammonium

Mol. Formula:
C6H16NO+

M.W.:
118.20

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.07

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.52

DETAILS

ALA105667

Name:
3-(1-Methyl-pyrrolidin-2-yl)-1-octyl-piperidine

Mol. Formula:
C18H36N2

M.W.:
280.50

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.15

Polar Surface Area:
6.48

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA104898

Name:
(2-Hydroxy-1-methyl-ethyl)-trimethyl-ammonium

Mol. Formula:
C6H16NO+

M.W.:
118.20

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.07

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.51

DETAILS

ALA105901

Name:
3-(4-Pyridin-3-ylmethyl-piperazin-1-yl)-propan-1-ol

Mol. Formula:
C13H21N3O

M.W.:
235.33

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.58

Polar Surface Area:
39.60

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA105546

Name:
Butyl-(2-hydroxy-ethyl)-dimethyl-ammonium

Mol. Formula:
C8H20NO+

M.W.:
146.25

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.86

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA104897

Name:
Ethyl-trimethyl-ammonium

Mol. Formula:
C5H14N+

M.W.:
88.17

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.71

Polar Surface Area:
0.00

HBA:
---

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.41

DETAILS

ALA104207

Name:
((1R,2S)-2-Hydroxy-cyclohexyl)-trimethyl-ammonium

Mol. Formula:
C9H20NO+

M.W.:
158.26

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.00

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.56

DETAILS

ALA318178

Name:
(2-Hydroxy-cyclohexyl)-trimethyl-ammonium

Mol. Formula:
C9H20NO+

M.W.:
158.26

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.00

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.56

DETAILS

ALA105218

Name:
1-Octyl-piperidine

Mol. Formula:
C13H27N

M.W.:
197.37

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.83

Polar Surface Area:
3.24

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA102289

Name:
(4-Hydroxy-butyl)-trimethyl-ammonium

Mol. Formula:
C7H18NO+

M.W.:
132.23

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.47

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA107582

Name:
(2-Hydroxy-propyl)-trimethyl-ammonium

Mol. Formula:
C6H16NO+

M.W.:
118.20

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.07

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.51

DETAILS

ALA317449

Name:
(3-Hydroxy-propyl)-trimethyl-ammonium

Mol. Formula:
C6H16NO+

M.W.:
118.20

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.07

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.52

DETAILS

ALA104586

Name:
2-(Dimethyl-lambda*4*-sulfanyl)-ethanol

Mol. Formula:
C4H11OS+

M.W.:
107.20

Type:
Small molecule

AlogP:
-0.14

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.49

DETAILS

ALA103052

Name:
2-Dimethylamino-cyclohexanol

Mol. Formula:
C8H17NO

M.W.:
143.23

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.85

Polar Surface Area:
23.47

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.59

DETAILS

ALA102781

Name:
((1R,2R)-2-Hydroxy-cyclohexyl)-trimethyl-ammonium

Mol. Formula:
C9H20NO+

M.W.:
158.26

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.00

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.56

DETAILS

ALA103048

Name:
1-Methyl-3-(1-methyl-pyrrolidin-2-yl)-piperidine

Mol. Formula:
C11H22N2

M.W.:
182.31

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.42

Polar Surface Area:
6.48

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.60

DETAILS

ALA104529

Name:
1-(4-Phenethyl-cyclohex-1-enyl)-ethanone

Mol. Formula:
C16H20O

M.W.:
228.34

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.93

Polar Surface Area:
17.07

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA104154

Name:
1-(1-Ethyl-1,2,3,6-tetrahydro-pyridin-4-yl)-ethanone

Mol. Formula:
C9H15NO

M.W.:
153.22

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.23

Polar Surface Area:
20.31

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.59

DETAILS