Compounds

Type:
---

AlogP:
2.21

Polar Surface Area:
149.80

HBA:
8

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA5202563

Name:
Chrokaramine C

Mol. Formula:
C33H33ClN4O6

M.W.:
617.10

Type:
---

AlogP:
3.89

Polar Surface Area:
129.57

HBA:
7

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA5179374

Name:
Chrokaramine E

Mol. Formula:
C33H33ClN4O7

M.W.:
633.10

Type:
---

AlogP:
2.87

Polar Surface Area:
149.80

HBA:
8

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA5175771

Name:
Chrokaramine A

Mol. Formula:
C33H34N4O6

M.W.:
582.66

Type:
---

AlogP:
3.24

Polar Surface Area:
129.57

HBA:
7

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA3350359

Name:
(E/Z)-3-(3-Methyl-1-phenyl-1-butenyl)pyridine

Mol. Formula:
C16H17N

M.W.:
223.32

Type:
Small molecule

AlogP:
4.17

Polar Surface Area:
12.89

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA3349191

Name:
(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3,3-diphenylpropanoate

Mol. Formula:
C23H27NO2

M.W.:
349.47

3 activity values

Type:
Small molecule

AlogP:
4.38

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA3349190

Name:
(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2,2-diphenylpropanoate

Mol. Formula:
C23H27NO2

M.W.:
349.47

5 activity values

Type:
Small molecule

AlogP:
4.16

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3349189

Name:
(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2,2-diphenylacetate

Mol. Formula:
C22H25NO2

M.W.:
335.45

Type:
Small molecule

AlogP:
3.99

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA3349188

Name:
(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl pivalate

Mol. Formula:
C13H23NO2

M.W.:
225.33

Type:
Small molecule

AlogP:
2.20

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.64

DETAILS

ALA3349187

Name:
(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-naphthoate

Mol. Formula:
C19H21NO2

M.W.:
295.38

Type:
Small molecule

AlogP:
3.62

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA3349186

Name:
(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2,4-dichlorobenzoate

Mol. Formula:
C15H17Cl2NO2

M.W.:
314.21

Type:
Small molecule

AlogP:
3.78

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA2289666

Name:
(E)-Ethyl 3-(3 pyridyl)-2-butenoate

Mol. Formula:
C11H13NO2

M.W.:
191.23

Type:
Small molecule

AlogP:
2.05

Polar Surface Area:
39.19

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.54

DETAILS

ALA2289665

Name:
(E/Z)-Ethyl 3-phenyl-3-(3 pyridyl)-2-propenoate

Mol. Formula:
C16H15NO2

M.W.:
253.30

Type:
Small molecule

AlogP:
3.08

Polar Surface Area:
39.19

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA2289664

Name:
(Z)-Ethyl-3-(3-pyridyl)-2-butenoate

Mol. Formula:
C11H13NO2

M.W.:
191.23

Type:
Small molecule

AlogP:
2.05

Polar Surface Area:
39.19

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.54

DETAILS

ALA2289663

Name:
(E/Z)-3-(1-Propenyl)pyridine

Mol. Formula:
C8H9N

M.W.:
119.17

Type:
Small molecule

AlogP:
2.11

Polar Surface Area:
12.89

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.55

DETAILS

Ethyl (E)-3-(3-pyridinyl)-2-propenoate

Name:
Ethyl 3-(3pyridyl)-2-propenoate

Mol. Formula:
C10H11NO2

M.W.:
177.20

Type:
Small molecule

AlogP:
1.66

Polar Surface Area:
39.19

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.52

DETAILS

ALA2289661

Name:
3-(1-Phenylethenyl)pyridine

Mol. Formula:
C13H11N

M.W.:
181.24

Type:
Small molecule

AlogP:
3.14

Polar Surface Area:
12.89

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA2289660

Name:
(E/Z)-3-(1-Methyl-1-propenyl)pyridine

Mol. Formula:
C9H11N

M.W.:
133.19

Type:
Small molecule

AlogP:
2.50

Polar Surface Area:
12.89

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.57

DETAILS

ALA2289659

Name:
(E/Z)-3-(1-Phenyl-1-propenyl)pyridine

Mol. Formula:
C14H13N

M.W.:
195.26

Type:
Small molecule

AlogP:
3.53

Polar Surface Area:
12.89

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA2289658

Name:
(E/Z)-3-(1,2-Diphenylethenyl)pyridine

Mol. Formula:
C19H15N

M.W.:
257.34