Compounds

ALA5285617

Name:
1-((2R,3aS,3a1R,4aR,4a1S,5aS,6S,8aS,8bS)-2-hydroxy
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Mol. Formula:
C21H30O3

M.W.:
330.47

Type:
---

AlogP:
3.50

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA5284940

Name:
3-methyl-6-(3-(trifluoromethyl)phenyl)imidazo[1,2-
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Mol. Formula:
C14H10F3N3

M.W.:
277.25

Type:
---

AlogP:
3.72

Polar Surface Area:
30.19

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA5284331

Name:
1-((1S,3aS,3bR,5aS,6aS,7aR,8aS,8bS,10aS)-8a,10a-di
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Mol. Formula:
C28H46O5

M.W.:
462.67

Type:
---

AlogP:
4.64

Polar Surface Area:
68.29

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA1160382

Name:
2-ammonio-3-(2-ammonio-1H-4-imidazolyl)propanoate

Cas Number:
1378268-18-8

Mol. Formula:
C6H10N4O2

M.W.:
170.17

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
-1.05

Polar Surface Area:
118.02

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA1160374

Name:
3-Diazo-6-oxo-cyclohexa-1,4-dienesulfonic acid ani
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Mol. Formula:
C6H4N2O4S

M.W.:
200.18

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
-0.43

Polar Surface Area:
107.84

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA1160373

Name:
3-Diazo-4-oxo-cyclohexa-1,5-dienesulfonic acid ani
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Cas Number:
27441-51-6

Mol. Formula:
C6H4N2O4S

M.W.:
200.18

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
-0.43

Polar Surface Area:
107.84

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA4524627

Name:
Withanolide B

Mol. Formula:
C28H38O5

M.W.:
454.61

2 activity values

1 unique targets

Type:
Unknown

AlogP:
4.38

Polar Surface Area:
76.13

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA5275473

Name:
1-((3R,6R,8S,9S,10S,13S,14S,17S)-3-hydroxy-13-meth
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Mol. Formula:
C21H32O3

M.W.:
332.48

Type:
---

AlogP:
3.58

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA5273865

Name:
N-((2-(1,3-dihydroisobenzofuran-5-yl)-6-(methylthi
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Mol. Formula:
C23H20N4O2S

M.W.:
416.51

Type:
---

AlogP:
4.08

Polar Surface Area:
68.52

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA5268883

Name:
1-((1S,3aS,3bR,5aS,6aS,7aR,8aS,8bS,10aS)-8a,10a-di
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Mol. Formula:
C22H34O3

M.W.:
346.51

Type:
---

AlogP:
4.24

Polar Surface Area:
38.83

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA5266289

Name:
1-((1S,3aS,3bR,5aS,6aS,7aR,8aS,8bS,10aS)-8a,10a-di
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Mol. Formula:
C21H32O2

M.W.:
316.49

Type:
---

AlogP:
4.61

Polar Surface Area:
29.60

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA5208168

Name:
(2-Methylphenyl)(3,9-diazaspiro[5.5]undecan-3-yl)m
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Mol. Formula:
C17H24N2O

M.W.:
272.39

2 activity values

1 unique targets

Type:
---

AlogP:
2.60

Polar Surface Area:
32.34

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.85

DETAILS

ALA5205502

Name:
(4-Aminophenyl)(3,9-diazaspiro[5.5]undecan-3-yl)me
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Mol. Formula:
C16H23N3O

M.W.:
273.38

2 activity values

1 unique targets

Type:
---

AlogP:
1.87

Polar Surface Area:
58.36

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.77

DETAILS

ALA5205322

Name:
(3,9-Diazaspiro[5.5]undecan-3-yl)(4-(trifluorometh
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Mol. Formula:
C17H21F3N2O

M.W.:
326.36

2 activity values

1 unique targets

Type:
---

AlogP:
3.31

Polar Surface Area:
32.34

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA5204910

Name:
(4-Methylphenyl)(3,9-diazaspiro[5.5]undecan-3-yl)m
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Mol. Formula:
C17H24N2O

M.W.:
272.39

18 activity values

8 unique targets

Type:
---

AlogP:
2.60

Polar Surface Area:
32.34

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.85

DETAILS

ALA5202160

Name:
(3,9-Diazaspiro[5.5]undecan-3-yl)(3-(thiophen-2-yl
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Mol. Formula:
C21H26N2O2S

M.W.:
370.52

2 activity values

1 unique targets

Type:
---

AlogP:
3.93

Polar Surface Area:
41.57

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA5202155

Name:
(4-Hydroxyphenyl)(3,9-diazaspiro[5.5]undecan-3-yl)
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Mol. Formula:
C16H22N2O2

M.W.:
274.36

2 activity values

1 unique targets

Type:
---

AlogP:
2.00

Polar Surface Area:
52.57

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.82

DETAILS

ALA5201908

Name:
3-(4-Bromobenzyl)-3,9-diazaspiro[5.5]undecane

Mol. Formula:
C16H23BrN2

M.W.:
323.28

2 activity values

1 unique targets

Type:
---

AlogP:
3.41

Polar Surface Area:
15.27

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA5198849

Name:
(4-Bromophenyl)(3,9-diazaspiro[5.5]undecan-3-yl)me
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Mol. Formula:
C16H21BrN2O

M.W.:
337.26

2 activity values

1 unique targets

Type:
---

AlogP:
3.05

Polar Surface Area:
32.34

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA5198193

Name:
8-Chloro-6-(2-chlorophenyl)-10-methyl-4H-[1,2,4]tr
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Mol. Formula:
C17H12Cl2N4

M.W.:
343.22

1 activity values

1 unique targets

Type:
---

AlogP:
4.23

Polar Surface Area:
43.07

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.66

DETAILS