Compounds

Type:
Small molecule

AlogP:
1.78

Polar Surface Area:
91.29

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA4100920

Name:
(1'S,6'R)-7-chloro-7-fluoro-2',6-dimethoxy-6'-methyl-3H-spiro[benzofuran-2,Show More⌵

Mol. Formula:
C16H14ClFO6

M.W.:
356.73

Type:
Small molecule

AlogP:
1.74

Polar Surface Area:
78.90

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA4099965

Name:
(2S,5'R,6'R)-5-Fluoro-5'-hydroxy-2',4,6-trimethoxy-6'-methyl-3H-spiro[benzoShow More⌵

Mol. Formula:
C17H17FO7

M.W.:
352.31

Type:
Small molecule

AlogP:
1.27

Polar Surface Area:
91.29

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA4085811

Name:
(2S,5'R,6'R)-5'-Hydroxy-2',4,6-trimethoxy-6'-methyl-3H-spiro[benzofuran-2,1Show More⌵

Mol. Formula:
C17H18O7

M.W.:
334.32

Type:
Small molecule

AlogP:
1.13

Polar Surface Area:
91.29

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA4084464

Name:
(2S,6'R)-7-Chloro-5-fluoro-2',4,6-trimethoxy-6'-methyl-3H-spiro[benzofuran-Show More⌵

Mol. Formula:
C17H16ClFO6

M.W.:
370.76

Type:
Small molecule

AlogP:
2.95

Polar Surface Area:
71.06

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA4081961

Name:
(2S,6'R)-7-Fluoro-2',4,6-trimethoxy-6'-methyl-3H-spiro[benzofuran-2,1'-cyclShow More⌵

Mol. Formula:
C17H17FO6

M.W.:
336.31

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
2.30

Polar Surface Area:
71.06

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA4074161

Name:
(2S,6'R)-5-Fluoro-2',4,6-trimethoxy-6'-methyl-3H-spiro[benzofuran-2,1'-cyclShow More⌵

Mol. Formula:
C17H17FO6

M.W.:
336.31

Type:
Small molecule

AlogP:
2.30

Polar Surface Area:
71.06

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA4071426

Name:
(2S,5'R,6'R)-7-Fluoro-5'-hydroxy-2',4,6-trimethoxy-6'-methyl-3H-spiro[benzoShow More⌵

Mol. Formula:
C17H17FO7

M.W.:
352.31

Type:
Small molecule

AlogP:
1.27

Polar Surface Area:
91.29

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA4064252

Name:
(2S,6'R)-6-Hydroxy-2',4-dimethoxy-6'-methyl-3H-spiro[benzofuran-2,1'-cyclohShow More⌵

Mol. Formula:
C16H16O6

M.W.:
304.30

Type:
Small molecule

AlogP:
1.85

Polar Surface Area:
82.06

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA3415641

Name:
(2S,3R)-3-(1H-imidazol-1-yl)-2-methylchroman-4-one O-4-fluorobenzyl oxime nShow More⌵

Mol. Formula:
C20H19FN4O5

M.W.:
414.39

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.97

Polar Surface Area:
48.64

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3415639

Name:
3-(1H-1,2,4-triazol-1-yl)chroman-4-one O-3,4-dichlorobenzyl oxime nitrate

Mol. Formula:
C18H15Cl2N5O5

M.W.:
452.25

2 unique targets

Type:
Small molecule

AlogP:
4.14

Polar Surface Area:
61.53

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA3415637

Name:
1-(2-methyl-4-(2-phenylhydrazono)chroman-3-yl)-1H-imidazole

Mol. Formula:
C19H18N4O

M.W.:
318.38

Type:
Small molecule

AlogP:
3.72

Polar Surface Area:
51.44

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA3297835

Name:
Dendrodochol D

Mol. Formula:
C14H22O5

M.W.:
270.32

10 activity values

9 unique targets

Type:
Small molecule

AlogP:
-0.40

Polar Surface Area:
90.15

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA3247050

Name:
S-1-(4-chlorophenyl)-2-(1H-imidazol-1-yl)ethyl O-pentyl carbonodithioate oxShow More⌵

Mol. Formula:
C19H23ClN2O5S2

M.W.:
458.99

Type:
Small molecule

AlogP:
5.50

Polar Surface Area:
27.05

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3247049

Name:
O-benzyl S-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl carbonodithioatShow More⌵

Mol. Formula:
C21H18Cl2N2O5S2

M.W.:
513.42

Type:
Small molecule

AlogP:
6.17

Polar Surface Area:
27.05

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3247048

Name:
S-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl O-octyl carbonodithioateShow More⌵

Mol. Formula:
C20H27Cl2N3O4S2

M.W.:
508.49

12 activity values

11 unique targets

Type:
Small molecule

AlogP:
7.33

Polar Surface Area:
27.05

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA3247047

Name:
O-cyclohexyl S-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl carbonodithShow More⌵

Mol. Formula:
C18H21Cl2N3O4S2

M.W.:
478.42

Type:
Small molecule

AlogP:
6.30

Polar Surface Area:
27.05

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3247046

Name:
S-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl O-pentyl carbonodithioatShow More⌵

Mol. Formula:
C17H21Cl2N3O4S2

M.W.:
466.41

12 activity values

11 unique targets

Type:
Small molecule

AlogP:
6.16

Polar Surface Area:
27.05

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA3247045

Name:
S-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl O-isobutyl carbonodithioShow More⌵

Mol. Formula:
C16H19Cl2N3O4S2

M.W.:
452.39

Type:
Small molecule

AlogP:
5.62

Polar Surface Area:
27.05

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA3247044

Name:
O-butyl S-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl carbonodithioateShow More⌵

Mol. Formula:
C16H19Cl2N3O4S2

M.W.:
452.39

8 activity values