Compounds

ALA5281322

Name:
Physalin H

Mol. Formula:
C28H31ClO10

M.W.:
563.00

Type:
---

AlogP:
0.97

Polar Surface Area:
145.66

HBA:
10

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA5280113

Name:
Ilsophysalin B

Mol. Formula:
C28H30O9

M.W.:
510.54

Type:
---

AlogP:
1.56

Polar Surface Area:
125.43

HBA:
9

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA5271777

Name:

Mol. Formula:
C17H19NO5

M.W.:
317.34

Type:
---

AlogP:
0.68

Polar Surface Area:
71.39

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA4554017

Name:
1,2-diazepane-3-carboxylic acid

Mol. Formula:
C6H12N2O2

M.W.:
144.17

2 activity values

1 unique targets

Type:
Unknown

AlogP:
-0.28

Polar Surface Area:
61.36

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA4513333

Name:
methyl piperazine-3-carboxylate

Mol. Formula:
C6H12N2O2

M.W.:
144.17

2 activity values

1 unique targets

Type:
Unknown

AlogP:
-0.58

Polar Surface Area:
50.36

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA4474195

Name:
piperazine-3-carboxylic acid

Mol. Formula:
C5H10N2O2

M.W.:
130.15

15 activity values

2 unique targets

Type:
Unknown

AlogP:
-0.67

Polar Surface Area:
61.36

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA4453685

Name:
N,N-dimethylpiperazine-3-carboxamide

Mol. Formula:
C7H15N3O

M.W.:
157.22

9 activity values

3 unique targets

Type:
Unknown

AlogP:
-0.67

Polar Surface Area:
44.37

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.53

DETAILS

ALA4441814

Name:
methyl 1,2-diazepane-3-carboxylate

Mol. Formula:
C7H14N2O2

M.W.:
158.20

2 activity values

1 unique targets

Type:
Unknown

AlogP:
-0.19

Polar Surface Area:
50.36

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4435840

Name:
piperazine-3-carboxamide

Mol. Formula:
C5H11N3O

M.W.:
129.16

9 activity values

3 unique targets

Type:
Unknown

AlogP:
-1.27

Polar Surface Area:
67.15

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA4218488

Name:
tert-butyl (3-((4R,4aR,5R,11bS)-5-hydroxy-4,11b-dimethyl-1,2,3,4,4a,5,6,11bShow More⌵

Mol. Formula:
C27H38N2O5

M.W.:
470.61

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.44

Polar Surface Area:
100.80

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA4217630

Name:
(4R,4aR,5R,11bS)-4-(methoxycarbonyl)-4,11b-dimethyl-1,2,3,4,4a,5,6,11b-octaShow More⌵

Mol. Formula:
C25H30O7

M.W.:
442.51

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.09

Polar Surface Area:
92.04

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4216543

Name:
(4R,4aR,5R,11bS)-methyl 5-hydroxy-4,8,11b-trimethyl-1,2,3,4,4a,5,6,11b-octaShow More⌵

Mol. Formula:
C20H25NO4

M.W.:
343.42

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.29

Polar Surface Area:
72.56

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA4215983

Name:
(4R,4aR,5R,11bS)-methyl 5-(benzoyloxy)-4,11b-dimethyl-1,2,3,4,4a,5,6,11b-ocShow More⌵

Mol. Formula:
C27H28O5

M.W.:
432.52

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.45

Polar Surface Area:
65.74

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4215009

Name:
((4R,5R,11bS)-5-acetoxy-4,11b-dimethyl-1,2,3,4,4a,5,6,11b-octahydrophenanthShow More⌵

Mol. Formula:
C23H28O5

M.W.:
384.47

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.55

Polar Surface Area:
65.74

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA4214812

Name:
(4R,4aR,5R,11bS)-ethyl 1,2,3,4,4a,5,6,11b-octahydro-5-hydroxy-4,11b-dimethyShow More⌵

Mol. Formula:
C21H26O4

M.W.:
342.44

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.98

Polar Surface Area:
59.67

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA4211566

Name:
(4R,4aR,5R,11bS)-methyl 5-acetoxy-4,9,11b-trimethyl-1,2,3,4,4a,5,6,11b-octaShow More⌵

Mol. Formula:
C22H27NO5

M.W.:
385.46

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.86

Polar Surface Area:
78.63

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA4211511

Name:
(4R,4aR,5R,11bS)-methyl 5-hydroxy-4,11b-dimethyl-1,2,3,4,4a,5,6,11b-octahydShow More⌵

Mol. Formula:
C20H24O4

M.W.:
328.41

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.59

Polar Surface Area:
59.67

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA4211114

Name:
(4R,4aR,5R,11bS)-4,11b-dimethyl-4-(methylcarbamoyl)-1,2,3,4,4a,5,6,11b-octaShow More⌵

Mol. Formula:
C22H27NO4

M.W.:
369.46

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.73

Polar Surface Area:
68.54

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA4210584

Name:
(4R,4aR,5R,11bS)-5-hydroxy-N,4,11b-trimethyl-1,2,3,4,4a,5,6,11b-octahydrophShow More⌵

Mol. Formula:
C20H25NO3

M.W.:
327.42

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.16

Polar Surface Area:
62.47

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA4209366

Name:
(4R,4aR,5R,11bS)-1,2,3,4,4a,5,6,11b-octahydro-4-(hydroxymethyl)-4,11b-dimetShow More⌵

Mol. Formula:
C19H24O3

M.W.:
300.40

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.41

Polar Surface Area:
53.60

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.85

DETAILS