Compounds

ALA503857

Name:
1-({[(2-hydroxyethyl)dithio]carbonyl}oxy)decane

Mol. Formula:
C13H26O3S2

M.W.:
294.48

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.64

Polar Surface Area:
46.53

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA250630

Name:
4-hydroxy-3,5-dimethyl-5-(4-phenoxy-benzyl)-5H-thiophen-2-one

Mol. Formula:
C19H18O3S

M.W.:
326.42

Type:
Small molecule

AlogP:
4.89

Polar Surface Area:
46.53

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA400501

Name:
5-(4-benzoyl-benzyl)-4-hydroxy-3,5-dimethyl-5H-thiophen-2-one

Mol. Formula:
C20H18O3S

M.W.:
338.43

Type:
Small molecule

AlogP:
4.32

Polar Surface Area:
54.37

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA250431

Name:
5-(4-methoxycarbonyl-biphenyl-4-ylmethyl)-4-hydroxy-3,5-dimethyl-5H-thiopheShow More⌵

Mol. Formula:
C21H20O4S

M.W.:
368.45

Type:
Small molecule

AlogP:
4.55

Polar Surface Area:
63.60

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA399477

Name:
4'-(3-hydroxy-2,4-dimethyl-5-oxo-2,5-dihydro-thiophen-2-ylmethyl)-biphenyl-Show More⌵

Mol. Formula:
C20H19NO3S

M.W.:
353.44

Type:
Small molecule

AlogP:
3.86

Polar Surface Area:
80.39

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA250429

Name:
4'-(3-hydroxy-2,4-dimethyl-5-oxo-2,5-dihydro-thiophen-2-ylmethyl)-biphenyl-Show More⌵

Mol. Formula:
C20H18O4S

M.W.:
354.43

Type:
Small molecule

AlogP:
4.46

Polar Surface Area:
74.60

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA250824

Name:
4-hydroxy-3,5-dimethyl-5-[4-(5-methyl-thiophen-2-yl)-benzyl]-5H-thiophen-2-Show More⌵

Mol. Formula:
C18H18O2S2

M.W.:
330.47

Type:
Small molecule

AlogP:
5.13

Polar Surface Area:
37.30

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA250823

Name:
5-[4-(5-acetyl-thiophen-2-yl)-benzyl]-4-hydroxy-3,5-dimethyl-5H-thiophen-2-Show More⌵

Mol. Formula:
C19H18O3S2

M.W.:
358.48

Type:
Small molecule

AlogP:
5.02

Polar Surface Area:
54.37

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA250819

Name:
4-hydroxy-3,5-dimethyl-5-[1,1';4',1'']terphenyl-4-ylmethyl-5H-thiophen-2-onShow More⌵

Mol. Formula:
C25H22O2S

M.W.:
386.52

Type:
Small molecule

AlogP:
6.43

Polar Surface Area:
37.30

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA250818

Name:
5-(4'-fluoro-biphenyl-4-ylmethyl)-4-hydroxy-3,5-dimethyl-5H-thiophen-2-one

Mol. Formula:
C19H17FO2S

M.W.:
328.41

Type:
Small molecule

AlogP:
4.90

Polar Surface Area:
37.30

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA401380

Name:
5-(3',4'-difluoro-biphenyl-4-ylmethyl)-4-hydroxy-3,5-dimethyl-5H-thiophen-2Show More⌵

Mol. Formula:
C19H16F2O2S

M.W.:
346.40

Type:
Small molecule

AlogP:
5.04

Polar Surface Area:
37.30

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA249417

Name:
5-(3',5'-difluoro-biphenyl-4-ylmethyl)-4-hydroxy-3,5-dimethyl-5H-thiophen-2Show More⌵

Mol. Formula:
C19H16F2O2S

M.W.:
346.40

Type:
Small molecule

AlogP:
5.04

Polar Surface Area:
37.30

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA249210

Name:
5-(3'-acetyl-biphenyl-4-ylmethyl)-4-hydroxy-3,5-dimethyl-5H-thiophen-2-one

Mol. Formula:
C21H20O3S

M.W.:
352.46

Type:
Small molecule

AlogP:
4.96

Polar Surface Area:
54.37

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA249805

Name:
5-(4'-acetyl-biphenyl-4-ylmethyl)-4-hydroxy-3,5-dimethyl-5H-thiophen-2-one

Mol. Formula:
C21H20O3S

M.W.:
352.46

Type:
Small molecule

AlogP:
4.96

Polar Surface Area:
54.37

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA400279

Name:
5-(3'-chloro-biphenyl-4-ylmethyl)-4-hydroxy-3,5-dimethyl-5H-thiophen-2-one

Mol. Formula:
C19H17ClO2S

M.W.:
344.86

Type:
Small molecule

AlogP:
5.41

Polar Surface Area:
37.30

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA251035

Name:
5-(4'-chloro-biphenyl-4-ylmethyl)-4-hydroxy-3,5-dimethyl-5H-thiophen-2-one

Mol. Formula:
C19H17ClO2S

M.W.:
344.86

Type:
Small molecule

AlogP:
5.41

Polar Surface Area:
37.30

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA199776

Name:
3,5-dimethyl-4-hydroxy-5-(pent-4-enyl)-5H-thiophen-2-one

Mol. Formula:
C11H16O2S

M.W.:
212.31

Type:
Small molecule

AlogP:
3.21

Polar Surface Area:
37.30

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA199436

Name:
5-cyclohexyl-3,5-dimethyl-4-hydroxy-5H-thiophen-2-one

Mol. Formula:
C12H18O2S

M.W.:
226.34

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
37.30

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA200852

Name:
3,5-dimethyl-5-(hex-5-enyl)-4-hydroxy-5H-thiophen-2-one

Mol. Formula:
C12H18O2S

M.W.:
226.34

Type:
Small molecule

AlogP:
3.60

Polar Surface Area:
37.30

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA383600

Name:
5-(3,4-dichlorobenzyl)-3,5-dimethyl-4-hydroxy-5H-thiophen-2-one

Mol. Formula:
C13H12Cl2O2S

M.W.:
303.21

Type:
Small molecule

AlogP:
4.40

Polar Surface Area:
37.30

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.88

DETAILS