Compounds

Type:
Small molecule

AlogP:
2.11

Polar Surface Area:
32.26

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.77

DETAILS

ALA1159892

Name:
[3-(2-Cyclopropyl-phenoxy)-2-hydroxy-propyl]-isopropyl-ammonium

Mol. Formula:
C15H23NO2

M.W.:
249.35

Type:
Small molecule

AlogP:
2.30

Polar Surface Area:
41.49

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA1159891

Name:
[2-Hydroxy-3-(2-hydroxymethyl-phenoxy)-propyl]-isopropyl-ammonium

Mol. Formula:
C13H21NO3

M.W.:
239.31

Type:
Small molecule

AlogP:
0.92

Polar Surface Area:
61.72

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA1159890

Name:
[2-Hydroxy-3-(2-prop-2-ynyloxy-phenoxy)-propyl]-isopropyl-ammonium

Mol. Formula:
C15H21NO3

M.W.:
263.34

Type:
Small molecule

AlogP:
1.44

Polar Surface Area:
50.72

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA1159889

Name:
[3-(3-sec-Butyl-phenoxy)-2-hydroxy-propyl]-isopropyl-ammonium

Mol. Formula:
C16H27NO2

M.W.:
265.40

Type:
Small molecule

AlogP:
2.94

Polar Surface Area:
41.49

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA1159888

Name:
[3-(2-Cyano-phenoxy)-2-hydroxy-propyl]-isopropyl-ammonium

Mol. Formula:
C13H18N2O2

M.W.:
234.30

Type:
Small molecule

AlogP:
1.30

Polar Surface Area:
65.28

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA1159887

Name:
tert-Butyl-[2-hydroxy-2-(4-hydroxy-phenyl)-ethyl]-ammonium

Mol. Formula:
C12H19NO2

M.W.:
209.29

8 activity values

Type:
Small molecule

AlogP:
1.81

Polar Surface Area:
52.49

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.71

DETAILS

[³H]dihydroalprenolol

Name:
[2-Hydroxy-3-(2-propyl-phenoxy)-propyl]-isopropyl-ammonium (dihydroalprenolShow More⌵

Mol. Formula:
C15H25NO2

M.W.:
251.37

6 activity values

Type:
Small molecule

AlogP:
2.38

Polar Surface Area:
41.49

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA1159719

Name:
[2-(3-Amino-4-hydroxy-phenyl)-2-hydroxy-ethyl]-isopropyl-ammonium (Du 21117Show More⌵

Mol. Formula:
C11H18N2O2

M.W.:
210.28

5 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.01

Polar Surface Area:
78.51

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

Tulobuterol

Name:
tert-Butyl-[2-(2-chloro-phenyl)-2-hydroxy-ethyl]-ammonium (C 78)

Mol. Formula:
C12H18ClNO

M.W.:
227.74

99 activity values

68 unique targets

Type:
Small molecule

AlogP:
2.76

Polar Surface Area:
32.26

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.83

DETAILS

ALA1159715

Name:
tert-Butyl-[2-(3,4-dihydroxy-phenyl)-2-hydroxy-ethyl]-ammonium (Th 1206)

Mol. Formula:
C12H19NO3

M.W.:
225.29

24 activity values

9 unique targets

Type:
Small molecule

AlogP:
1.52

Polar Surface Area:
72.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA1159714

Name:
[3-(3,5-Dimethyl-phenoxy)-2-hydroxy-propyl]-isopropyl-ammonium (Ko 707)

Mol. Formula:
C14H23NO2

M.W.:
237.34

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.04

Polar Surface Area:
41.49

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

Clenproperol

Name:
[2-(4-Amino-3,5-dichloro-phenyl)-2-hydroxy-ethyl]-isopropyl-ammonium (NAB 2Show More⌵

Mol. Formula:
C11H16Cl2N2O

M.W.:
263.17

5 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.61

Polar Surface Area:
58.28

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA1159712

Name:
tert-Butyl-[2-hydroxy-2-(4-hydroxy-3-methylamino-phenyl)-ethyl]-ammonium (SShow More⌵

Mol. Formula:
C13H22N2O2

M.W.:
238.33

11 activity values

4 unique targets

Type:
Small molecule

AlogP:
1.86

Polar Surface Area:
64.52

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA1159711

Name:
tert-Butyl-[2-(3,5-dichloro-4-hydroxy-phenyl)-2-hydroxy-ethyl]-ammonium (VUShow More⌵

Mol. Formula:
C12H17Cl2NO2

M.W.:
278.18

10 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.12

Polar Surface Area:
52.49

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA1159710

Name:
[2-(3-Amino-4-hydroxy-phenyl)-2-hydroxy-ethyl]-tert-butyl-ammonium (Du 2866Show More⌵

Mol. Formula:
C12H20N2O2

M.W.:
224.30

12 activity values

5 unique targets

Type:
Small molecule

AlogP:
1.40

Polar Surface Area:
78.51

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA349845

Name:
tert-Butyl-[2-(3-carbamoyl-4-hydroxy-phenyl)-2-hydroxy-ethyl]-ammonium (AH Show More⌵

Mol. Formula:
C13H20N2O3

M.W.:
252.31

11 activity values

4 unique targets

Type:
Small molecule

AlogP:
0.91

Polar Surface Area:
95.58

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA321468

Name:
[2-Hydroxy-2-(4-hydroxy-3-hydroxymethyl-phenyl)-ethyl]-isopropyl-ammonium (Show More⌵

Mol. Formula:
C12H19NO3

M.W.:
225.29

10 activity values

Type:
Small molecule

AlogP:
0.92

Polar Surface Area:
72.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA109378

Name:
[2-Hydroxy-2-(4-hydroxy-phenyl)-ethyl]-isopropyl-ammonium

Mol. Formula:
C11H17NO2

M.W.:
195.26

19 activity values

6 unique targets

Type:
Small molecule

AlogP:
1.42

Polar Surface Area:
52.49

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA327122

Name:
[2-Hydroxy-2-(3-hydroxy-phenyl)-ethyl]-isopropyl-ammonium (N-isopropylnorphShow More⌵

Mol. Formula:
C11H17NO2

M.W.:
195.26

10 activity values