Compounds

Type:
Small molecule

AlogP:
4.22

Polar Surface Area:
55.49

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA83758

Name:
3-[2-(4-Bromo-benzyloxy)-phenyl]-5-chloromethyl-isoxazole

Mol. Formula:
C17H13BrClNO2

M.W.:
378.65

Type:
Small molecule

AlogP:
5.42

Polar Surface Area:
35.26

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA311806

Name:
5-Chloromethyl-3-[3-(4-methoxy-benzyloxy)-phenyl]-isoxazole

Mol. Formula:
C18H16ClNO3

M.W.:
329.78

Type:
Small molecule

AlogP:
4.67

Polar Surface Area:
44.49

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA315425

Name:
3-(2-Benzyloxy-phenyl)-5-chloromethyl-isoxazole

Mol. Formula:
C17H14ClNO2

M.W.:
299.76

Type:
Small molecule

AlogP:
4.66

Polar Surface Area:
35.26

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA313066

Name:
2-{3-[2-(4-Methoxy-benzyloxy)-phenyl]-isoxazol-5-yl}-ethanol

Mol. Formula:
C19H19NO4

M.W.:
325.36

Type:
Small molecule

AlogP:
3.46

Polar Surface Area:
64.72

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA309839

Name:
5-Butyl-3-[2-(4-methoxy-benzyloxy)-phenyl]-isoxazole

Mol. Formula:
C21H23NO3

M.W.:
337.42

2 activity values

Type:
Small molecule

AlogP:
5.27

Polar Surface Area:
44.49

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA81938

Name:
5-Chloromethyl-3-[2-(4-methoxy-benzyloxy)-phenyl]-4,5-dihydro-isoxazole

Mol. Formula:
C18H18ClNO3

M.W.:
331.80

Type:
Small molecule

AlogP:
4.01

Polar Surface Area:
40.05

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA81937

Name:
{3-[2-(4-Methoxy-benzyloxy)-phenyl]-4,5-dihydro-isoxazol-5-yl}-methanol

Mol. Formula:
C18H19NO4

M.W.:
313.35

Type:
Small molecule

AlogP:
2.76

Polar Surface Area:
60.28

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA85504

Name:
{3-[2-(4-Bromo-benzyloxy)-phenyl]-isoxazol-5-yl}-methanol

Mol. Formula:
C17H14BrNO3

M.W.:
360.21

Type:
Small molecule

AlogP:
4.18

Polar Surface Area:
55.49

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA82279

Name:
3-[2-(4-Methoxy-benzyloxy)-phenyl]-4,5-dihydro-isoxazole-5-carboxylic acid Show More⌵

Mol. Formula:
C19H19NO5

M.W.:
341.36

Type:
Small molecule

AlogP:
2.94

Polar Surface Area:
66.35

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA82409

Name:
5-Chloromethyl-3-[2-(3-methoxy-benzyloxy)-phenyl]-4,5-dihydro-isoxazole

Mol. Formula:
C18H18ClNO3

M.W.:
331.80

Type:
Small molecule

AlogP:
4.01

Polar Surface Area:
40.05

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA84391

Name:
{3-[2-(3-Methoxy-benzyloxy)-phenyl]-isoxazol-5-yl}-methanol

Mol. Formula:
C18H17NO4

M.W.:
311.34

Type:
Small molecule

AlogP:
3.42

Polar Surface Area:
64.72

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA83050

Name:
3-[2-(4-Bromo-benzyloxy)-phenyl]-5-methoxymethyl-isoxazole

Mol. Formula:
C18H16BrNO3

M.W.:
374.23

2 activity values

Type:
Small molecule

AlogP:
4.83

Polar Surface Area:
44.49

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA313739

Name:
3-[5-Bromo-2-(4-methoxy-benzyloxy)-phenyl]-4,5-dihydro-isoxazole-5-carboxylShow More⌵

Mol. Formula:
C19H18BrNO5

M.W.:
420.26

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
66.35

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA310408

Name:
{3-[5-Bromo-2-(4-methoxy-benzyloxy)-phenyl]-isoxazol-5-yl}-methanol

Mol. Formula:
C18H16BrNO4

M.W.:
390.23

Type:
Small molecule

AlogP:
4.18

Polar Surface Area:
64.72

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA84000

Name:
3-[2-(4-Bromo-benzyloxy)-phenyl]-isoxazole-4,5-dicarboxylic acid dimethyl eShow More⌵

Mol. Formula:
C20H16BrNO6

M.W.:
446.25

Type:
Small molecule

AlogP:
4.26

Polar Surface Area:
87.86

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA86154

Name:
[3-(2-Methoxy-phenyl)-isoxazol-5-yl]-methanol

Mol. Formula:
C11H11NO3

M.W.:
205.21

Type:
Small molecule

AlogP:
1.84

Polar Surface Area:
55.49

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA86296

Name:
5-Chloromethyl-3-(2-methoxy-phenyl)-isoxazole

Mol. Formula:
C11H10ClNO2

M.W.:
223.66

Type:
Small molecule

AlogP:
3.09

Polar Surface Area:
35.26

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA86294

Name:
5-Chloromethyl-3-[4-(4-methoxy-benzyloxy)-phenyl]-isoxazole

Mol. Formula:
C18H16ClNO3

M.W.:
329.78

Type:
Small molecule

AlogP:
4.67

Polar Surface Area:
44.49

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA310410

Name:
2-{3-[2-(3-Methoxy-benzyloxy)-phenyl]-isoxazol-5-yl}-ethanol

Mol. Formula:
C19H19NO4

M.W.:
325.36