Compounds

Type:
Small molecule

AlogP:
1.23

Polar Surface Area:
240.74

HBA:
13

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA1078216

Name:
(1R,2R,4aS,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-
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Mol. Formula:
C30H48O9S

M.W.:
584.77

4 activity values

Type:
Small molecule

AlogP:
3.97

Polar Surface Area:
161.59

HBA:
7

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA1077913

Name:
rel-(7S,8R,8'R)-3,4:3',4'-bis(methylenedioxy)ligna
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Mol. Formula:
C20H22O5

M.W.:
342.39

8 unique targets

Type:
Small molecule

AlogP:
3.69

Polar Surface Area:
57.15

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA1078421

Name:
9-((3-mesityl-4,5-dihydroisoxazol-5-yl)methyl)-9H-
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Mol. Formula:
C18H20N6O

M.W.:
336.40

Type:
Small molecule

AlogP:
2.53

Polar Surface Area:
91.21

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA1078924

Name:
N-(9-((3-mesityl-4,5-dihydroisoxazol-5-yl)methyl)-
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Mol. Formula:
C25H24N6O2

M.W.:
440.51

Type:
Small molecule

AlogP:
4.20

Polar Surface Area:
94.29

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA1078923

Name:
5-((6-chloro-9H-purin-9-yl)methyl)-3-mesityl-4,5-d
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Mol. Formula:
C18H18ClN5O

M.W.:
355.83

Type:
Small molecule

AlogP:
3.60

Polar Surface Area:
65.19

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA1078922

Name:
3-mesityl-5-((6-(pyrrolidin-1-yl)-9H-purin-9-yl)me
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Mol. Formula:
C22H26N6O

M.W.:
390.49

Type:
Small molecule

AlogP:
3.54

Polar Surface Area:
68.43

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA1078824

Name:
4-(9-((3-mesityl-4,5-dihydroisoxazol-5-yl)methyl)-
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Mol. Formula:
C22H26N6O2

M.W.:
406.49

Type:
Small molecule

AlogP:
2.78

Polar Surface Area:
77.66

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA1079199

Name:
3-mesityl-5-((6-(piperidin-1-yl)-9H-purin-9-yl)met
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Mol. Formula:
C23H28N6O

M.W.:
404.52

Type:
Small molecule

AlogP:
3.94

Polar Surface Area:
68.43

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA1078686

Name:
9-O-demethyltrigonostemone

Mol. Formula:
C19H20O4

M.W.:
312.37

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.71

Polar Surface Area:
55.76

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA1078766

Name:
trigonostemone

Mol. Formula:
C20H22O4

M.W.:
326.39

7 activity values

7 unique targets

Type:
Small molecule

AlogP:
4.01

Polar Surface Area:
44.76

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA1095008

Name:
20(R)-ginsenoside Rg3

Mol. Formula:
C42H72O13

M.W.:
785.03

44 activity values

24 unique targets

Type:
Small molecule

AlogP:
2.15

Polar Surface Area:
218.99

HBA:
13

HBD:
9

#RO5 Violations:
3

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA1096973

Name:
1-Morpholin-4-yl-4-phenyl-butane-1-thione

Mol. Formula:
C14H19NOS

M.W.:
249.38

Type:
Small molecule

AlogP:
2.67

Polar Surface Area:
12.47

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA1096734

Name:
2-Furan-2-yl-1-morpholin-4-yl-ethanethione

Mol. Formula:
C10H13NO2S

M.W.:
211.29

Type:
Small molecule

AlogP:
1.48

Polar Surface Area:
25.61

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.69

DETAILS

ALA1096413

Name:
2-(2-Amino-phenyl)-1-morpholin-4-yl-ethanethione

Mol. Formula:
C12H16N2OS

M.W.:
236.34

Type:
Small molecule

AlogP:
1.47

Polar Surface Area:
38.49

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.62

DETAILS

ALA1096412

Name:
1-Morpholin-4-yl-2-naphthalen-2-yl-ethanethione

Cas Number:
5399-06-4

Mol. Formula:
C16H17NOS

M.W.:
271.38

Type:
Small molecule

AlogP:
3.04

Polar Surface Area:
12.47

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA1096411

Name:
2-(3,4-Dimethoxy-phenyl)-1-morpholin-4-ylethanethi
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Cas Number:
83814-21-5

Mol. Formula:
C14H19NO3S

M.W.:
281.38

21 activity values

16 unique targets

Type:
Small molecule

AlogP:
1.91

Polar Surface Area:
30.93

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA1097742

Name:
2-(2-Hydroxy-phenyl)-1-morpholin-4-yl-ethanethione

Mol. Formula:
C12H15NO2S

M.W.:
237.32

5 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.59

Polar Surface Area:
32.70

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.79

DETAILS

ALA1097741

Name:
2-(4-Benzyloxy-phenyl)-1-morpholin-4-yl-ethanethio
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Mol. Formula:
C19H19NO3S

M.W.:
341.43