Compounds

Type:
---

AlogP:
8.43

Polar Surface Area:
173.12

HBA:
10

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
22

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA5170876

Name:
2-(6-(Diethylamino)-3-(diethyliminio)-3H-xanthen-9-yl)-5-(N-(6-((2-((3-(3,3Show More⌵

Mol. Formula:
C54H67N5O8S2

M.W.:
978.29

Type:
---

AlogP:
8.30

Polar Surface Area:
173.12

HBA:
10

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
23

Passes Ro3:
N

QED Weighted:
0.02

DETAILS

ALA556365

Name:
threo-1-aza-5-(3,4-dichlorophenyl)[4.4.0]decane hydrochloride

Mol. Formula:
C15H20Cl3N

M.W.:
320.69

7 activity values

6 unique targets

Type:
Small molecule

AlogP:
4.73

Polar Surface Area:
3.24

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA537206

Name:
threo-1-aza-5-phenyl[4.4.0]decane hydrochloride

Mol. Formula:
C15H22ClN

M.W.:
251.80

7 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.42

Polar Surface Area:
3.24

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA396328

Name:
2-((2-iodophenoxy)(phenyl)methyl)morpholine

Mol. Formula:
C17H18INO2

M.W.:
395.24

Type:
Small molecule

AlogP:
3.40

Polar Surface Area:
30.49

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA245639

Name:
2-((5-iodothiophen-2-yl)(2-methoxyphenoxy)methyl)morpholine

Mol. Formula:
C16H18INO3S

M.W.:
431.30

Type:
Small molecule

AlogP:
3.47

Polar Surface Area:
39.72

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA245638

Name:
2-((5-iodothiophen-2-yl)(o-tolyloxy)methyl)morpholine

Mol. Formula:
C16H18INO2S

M.W.:
415.30

Type:
Small molecule

AlogP:
3.77

Polar Surface Area:
30.49

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA245637

Name:
2-((2-methoxybenzyloxy)(3-iodophenyl)methyl)morpholine

Mol. Formula:
C19H22INO3

M.W.:
439.29

Type:
Small molecule

AlogP:
3.55

Polar Surface Area:
39.72

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA247284

Name:
2-((2-nitrobenzyloxy)(3-iodophenyl)methyl)morpholine

Mol. Formula:
C18H19IN2O4

M.W.:
454.26

Type:
Small molecule

AlogP:
3.45

Polar Surface Area:
73.63

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA429658

Name:
2-((3-iodophenyl)(2-(trifluoromethyl)phenoxy)methyl)morpholine

Mol. Formula:
C18H17F3INO2

M.W.:
463.24

Type:
Small molecule

AlogP:
4.42

Polar Surface Area:
30.49

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA394965

Name:
2-((2-ethoxyphenoxy)(3-iodophenyl)methyl)morpholine

Mol. Formula:
C19H22INO3

M.W.:
439.29

Type:
Small molecule

AlogP:
3.80

Polar Surface Area:
39.72

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA439030

Name:
2-((3-iodophenyl)(o-tolyloxy)methyl)morpholine

Mol. Formula:
C18H20INO2

M.W.:
409.27

Type:
Small molecule

AlogP:
3.71

Polar Surface Area:
30.49

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA247687

Name:
2-((3-iodophenyl)(2-methoxyphenoxy)methyl)morpholine

Mol. Formula:
C18H20INO3

M.W.:
425.27

Type:
Small molecule

AlogP:
3.41

Polar Surface Area:
39.72

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA377129

Name:
(2S,4R,5R)-2-benzhydryl-5-(benzylamino)-tetrahydro-2H-pyran-4-ol

Mol. Formula:
C25H27NO2

M.W.:
373.50

4 activity values

Type:
Small molecule

AlogP:
4.13

Polar Surface Area:
41.49

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA366159

Name:
3-(3,4-Difluoro-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methylShow More⌵

Mol. Formula:
C15H17F2NO2

M.W.:
281.30

Type:
Small molecule

AlogP:
2.36

Polar Surface Area:
38.33

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.85

DETAILS

ALA192924

Name:
3-(3-Fluoro-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl estShow More⌵

Mol. Formula:
C15H18FNO2

M.W.:
263.31

Type:
Small molecule

AlogP:
2.22

Polar Surface Area:
38.33

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.83

DETAILS

ALA365738

Name:
3-(3-Fluoro-4-methyl-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid mShow More⌵

Mol. Formula:
C16H20FNO2

M.W.:
277.34

Type:
Small molecule

AlogP:
2.53

Polar Surface Area:
38.33

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.84

DETAILS

ALA195738

Name:
3-(4-Fluoro-3-methyl-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid mShow More⌵

Mol. Formula:
C16H20FNO2

M.W.:
277.34

Type:
Small molecule

AlogP:
2.53

Polar Surface Area:
38.33

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.84

DETAILS

ALA371607

Name:
3-(3,5-Difluoro-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methylShow More⌵

Mol. Formula:
C15H17F2NO2

M.W.:
281.30