Compounds

ALA108496

Name:
2-Methoxy-4-(1,2,3,6-tetrahydro-pyridin-4-yl)-phen
Show More⌵

Cas Number:
90684-19-8

Mol. Formula:
C12H15NO2

M.W.:
205.26

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.78

Polar Surface Area:
41.49

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.77

DETAILS

ALA110621

Name:
1-[4-(4-Hydroxy-3-methoxy-phenyl)-3,6-dihydro-2H-p
Show More⌵

Mol. Formula:
C14H17NO3

M.W.:
247.29

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.04

Polar Surface Area:
49.77

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.87

DETAILS

ALA324880

Name:
1-[4-(3,4-Dihydroxy-phenyl)-3,6-dihydro-2H-pyridin
Show More⌵

Mol. Formula:
C13H15NO3

M.W.:
233.27

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.73

Polar Surface Area:
60.77

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA108680

Name:
1-[4-(4-Hydroxy-3-methoxy-phenyl)-piperidin-1-yl]-
Show More⌵

Mol. Formula:
C14H19NO3

M.W.:
249.31

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.13

Polar Surface Area:
49.77

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.87

DETAILS

ALA108679

Name:
1-[4-(3,4-Dihydroxy-phenyl)-piperidin-1-yl]-ethano
Show More⌵

Mol. Formula:
C13H17NO3

M.W.:
235.28

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.82

Polar Surface Area:
60.77

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA110602

Name:
4-Piperidin-4-yl-benzene-1,2-diol

Mol. Formula:
C11H15NO2

M.W.:
193.25

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.56

Polar Surface Area:
52.49

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.59

DETAILS

ALA105897

Name:
4-(1,2,3,6-Tetrahydro-pyridin-4-yl)-benzene-1,2-di
Show More⌵

Mol. Formula:
C11H13NO2

M.W.:
191.23

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.47

Polar Surface Area:
52.49

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.59

DETAILS

ALA108466

Name:
1-[4-(3,4-Dimethoxy-phenyl)-3,6-dihydro-2H-pyridin
Show More⌵

Mol. Formula:
C15H19NO3

M.W.:
261.32

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.34

Polar Surface Area:
38.77

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.84

DETAILS

ALA110142

Name:
4-(3,4-Dimethoxy-phenyl)-pyridine

Mol. Formula:
C13H13NO2

M.W.:
215.25

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.77

Polar Surface Area:
31.35

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.79

DETAILS

ALA110377

Name:
4-Pyridin-4-yl-benzene-1,2-diol

Mol. Formula:
C11H9NO2

M.W.:
187.20

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.16

Polar Surface Area:
53.35

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.67

DETAILS

ALA109090

Name:
4-(3,4-Dihydroxy-phenyl)-1-methyl-pyridinium bromi
Show More⌵

Mol. Formula:
C12H12BrNO2

M.W.:
282.14

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.59

Polar Surface Area:
44.34

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.54

DETAILS

ALA108926

Name:
1-Methyl-4-phenyl-pyridinium bromide

Cas Number:
39795-03-4

Mol. Formula:
C12H12BrN

M.W.:
250.14

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.18

Polar Surface Area:
3.88

HBA:
---

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.58

DETAILS

ALA109076

Name:
2-Methoxy-4-(1-methyl-piperidin-4-yl)-phenol

Mol. Formula:
C13H19NO2

M.W.:
221.30

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.21

Polar Surface Area:
32.70

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.83

DETAILS

ALA321432

Name:
4-(1-Methyl-piperidin-4-yl)-benzene-1,2-diol

Cas Number:
94427-47-1

Mol. Formula:
C12H17NO2

M.W.:
207.27

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.91

Polar Surface Area:
43.70

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.69

DETAILS

ALA109074

Name:
4-Phenyl-pyridine

Cas Number:
939-23-1

Mol. Formula:
C11H9N

M.W.:
155.20

12 activity values

9 unique targets

Type:
Small molecule

AlogP:
2.75

Polar Surface Area:
12.89

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.62

DETAILS

ALA105891

Name:
1-Methyl-4-phenyl-pyridinium methyl sulphate

Mol. Formula:
C13H15NO4S

M.W.:
281.33

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.18

Polar Surface Area:
3.88

HBA:
---

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.58

DETAILS

ALA106131

Name:
1-Allyl-4-phenyl-pyridinium bromide

Mol. Formula:
C14H14BrN

M.W.:
276.18

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.83

Polar Surface Area:
3.88

HBA:
---

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.52

DETAILS

ALA323998

Name:
4-(1-Methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-benze
Show More⌵

Cas Number:
90684-16-5

Mol. Formula:
C12H15NO2

M.W.:
205.26

5 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.82

Polar Surface Area:
43.70

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.69

DETAILS

ALA108787

Name:
4-(1,2,3,6-Tetrahydro-pyridin-4-yl)-phenol

Mol. Formula:
C11H13NO

M.W.:
175.23

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.77

Polar Surface Area:
32.26

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.68

DETAILS

ALA108967

Name:
4-(1-Methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-pheno
Show More⌵

Cas Number:
5233-54-5

Mol. Formula:
C12H15NO

M.W.:
189.26

6 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.11

Polar Surface Area:
23.47

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.73

DETAILS