Compounds

Type:
Small molecule

AlogP:
3.32

Polar Surface Area:
56.26

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA2286257

Name:
1-(isobutylthio)isoquinolin-3-yl methanesulfonate

Mol. Formula:
C14H17NO3S2

M.W.:
311.43

Type:
Small molecule

AlogP:
3.32

Polar Surface Area:
56.26

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA2286256

Name:
5-(isobutylthio)-1,3,4-thiadiazol-2-yl methanesulf
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Mol. Formula:
C7H12N2O3S3

M.W.:
268.38

Type:
Small molecule

AlogP:
1.62

Polar Surface Area:
69.15

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA2286255

Name:
6-(isobutylthio)pyridazin-3-yl methanesulfonate

Mol. Formula:
C9H14N2O3S2

M.W.:
262.36

Type:
Small molecule

AlogP:
1.56

Polar Surface Area:
69.15

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA2286254

Name:
3-(isobutylthio)pyridin-2-yl methanesulfonate

Mol. Formula:
C10H15NO3S2

M.W.:
261.37

Type:
Small molecule

AlogP:
2.17

Polar Surface Area:
56.26

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA2286253

Name:
5-(isobutylthio)pyridin-2-yl methanesulfonate

Mol. Formula:
C10H15NO3S2

M.W.:
261.37

6 activity values

Type:
Small molecule

AlogP:
2.17

Polar Surface Area:
56.26

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA3808412

Name:
(R)-7,8'-Dihydro-9'-dehydroxyimperanene

Mol. Formula:
C19H24O4

M.W.:
316.40

14 activity values

Type:
Small molecule

AlogP:
3.93

Polar Surface Area:
58.92

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA3808922

Name:
(S)-7,8'-Dihydro-9'-dehydroxyimperanene

Mol. Formula:
C19H24O4

M.W.:
316.40

16 activity values

Type:
Small molecule

AlogP:
3.93

Polar Surface Area:
58.92

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA3809815

Name:
(S)-9'-Dehydroxyimperanene

Mol. Formula:
C19H22O4

M.W.:
314.38

14 activity values

Type:
Small molecule

AlogP:
4.01

Polar Surface Area:
58.92

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA3809952

Name:
(R)-9'-Dehydroxyimperanene

Mol. Formula:
C19H22O4

M.W.:
314.38

14 activity values

Type:
Small molecule

AlogP:
4.01

Polar Surface Area:
58.92

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA3810128

Name:
(8S,8'S)-Dihydroguaiaretic acid

Cas Number:
174291-55-5

Mol. Formula:
C20H26O4

M.W.:
330.42

19 activity values

12 unique targets

Type:
Small molecule

AlogP:
4.17

Polar Surface Area:
58.92

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA2272192

Name:
O-(2-(4-(2-ethylbutyl)phenoxy)ethyl)-N-isopropylhy
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Mol. Formula:
C17H29NO2

M.W.:
279.42

Type:
Small molecule

AlogP:
3.97

Polar Surface Area:
30.49

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA2272191

Name:
N-(3-(4-(2-ethylbutyl)phenoxy)propyl)-O-isopropylh
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Mol. Formula:
C18H31NO2

M.W.:
293.45

Type:
Small molecule

AlogP:
4.36

Polar Surface Area:
30.49

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA2272190

Name:
N-(4-(4-(2-ethylbutyl)phenoxy)butyl)-O-methylhydro
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Mol. Formula:
C17H29NO2

M.W.:
279.42

Type:
Small molecule

AlogP:
3.98

Polar Surface Area:
30.49

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA2272189

Name:
O-ethyl-N-(3-(4-(2-ethylbutyl)phenoxy)propyl)hydro
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Mol. Formula:
C17H29NO2

M.W.:
279.42

Type:
Small molecule

AlogP:
3.98

Polar Surface Area:
30.49

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA2272188

Name:
isobutyraldehyde O-2-(4-(2-ethylbutyl)phenoxy)ethy
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Mol. Formula:
C18H29NO2

M.W.:
291.44

Type:
Small molecule

AlogP:
4.70

Polar Surface Area:
30.82

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA2272187

Name:
propionaldehyde O-2-(4-(2-ethylbutyl)phenoxy)ethyl
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Mol. Formula:
C17H27NO2

M.W.:
277.41

Type:
Small molecule

AlogP:
4.46

Polar Surface Area:
30.82

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA2272186

Name:
1-(4-ethoxybutoxy)-4-(2-ethylbutyl)benzene

Mol. Formula:
C18H30O2

M.W.:
278.44

Type:
Small molecule

AlogP:
4.86

Polar Surface Area:
18.46

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA2272185

Name:
1-(2-ethylbutyl)-4-(3-propoxypropoxy)benzene

Mol. Formula:
C18H30O2

M.W.:
278.44

Type:
Small molecule

AlogP:
4.86

Polar Surface Area:
18.46

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA2272184

Name:
1-(2-butoxyethoxy)-4-(2-ethylbutyl)benzene

Mol. Formula:
C18H30O2

M.W.:
278.44