Compounds

8 unique targets

Type:
Small molecule

AlogP:
0.42

Polar Surface Area:
52.60

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2287549

Name:
(-)-Mycorrhizin A

Mol. Formula:
C14H15ClO4

M.W.:
282.72

8 unique targets

Type:
Small molecule

AlogP:
1.71

Polar Surface Area:
63.60

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA2272998

Name:
(Z)-ethoxyethyl 2-cyano-3-methylthio-3-(4-chlorophenyl)methaneaminoacrylate

Mol. Formula:
C16H19ClN2O3S

M.W.:
354.86

6 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.11

Polar Surface Area:
71.35

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA2271097

Name:
benzo[d][1,3]dioxol-5-yl(dimethoxyphosphoryl)methyl 2-(3-(trifluoromethyl)pShow More⌵

Mol. Formula:
C19H18F3O8P

M.W.:
462.31

Type:
Small molecule

AlogP:
4.54

Polar Surface Area:
89.52

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA2271096

Name:
(4-chlorophenyl)(diethoxyphosphoryl)methyl 2-(3-(trifluoromethyl)phenoxy)acShow More⌵

Mol. Formula:
C20H21ClF3O6P

M.W.:
480.80

Type:
Small molecule

AlogP:
6.25

Polar Surface Area:
71.06

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA2271095

Name:
1-(dimethoxyphosphoryl)ethyl 2-(3-(trifluoromethyl)phenoxy)acetate

Mol. Formula:
C13H16F3O6P

M.W.:
356.23

Type:
Small molecule

AlogP:
3.46

Polar Surface Area:
71.06

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA2271094

Name:
(2-chlorophenyl)(2-(2,4-dichlorophenoxy)acetoxy)methylphosphonic acid

Mol. Formula:
C15H12Cl3O6P

M.W.:
425.59

Type:
Small molecule

AlogP:
4.45

Polar Surface Area:
93.06

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA2271093

Name:
potassium methyl 1-(2-(2,4-dichlorophenoxy)acetoxy)butylphosphonate

Mol. Formula:
C13H16Cl2KO6P

M.W.:
409.24

Type:
Small molecule

AlogP:
3.87

Polar Surface Area:
82.06

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA2271092

Name:
[[2-(2,4-dichlorophenoxy)acetyl]oxymethyl-methoxy-phosphoryl]oxysodium

Mol. Formula:
C10H10Cl2NaO6P

M.W.:
351.05

17 activity values

10 unique targets

Type:
Small molecule

AlogP:
2.70

Polar Surface Area:
82.06

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA2271091

Name:
(2-chlorophenyl)(dimethoxyphosphoryl)methyl 2-(2,4-dichlorophenoxy)acetate

Mol. Formula:
C17H16Cl3O6P

M.W.:
453.64

Type:
Small molecule

AlogP:
5.75

Polar Surface Area:
71.06

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA2268511

Name:
(dimethoxyphosphoryl)(phenyl)methyl 2-(4-nitrophenoxy)acetate

Mol. Formula:
C17H18NO8P

M.W.:
395.30

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
114.20

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA2271090

Name:
1-(diethoxyphosphoryl)ethyl 2-(p-tolyloxy)acetate

Mol. Formula:
C15H23O6P

M.W.:
330.32

Type:
Small molecule

AlogP:
3.53

Polar Surface Area:
71.06

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA2270888

Name:
benzo[d][1,3]dioxol-5-yl(diethoxyphosphoryl)methyl 2-(3-(trifluoromethyl)phShow More⌵

Mol. Formula:
C21H22F3O8P

M.W.:
490.37

Type:
Small molecule

AlogP:
5.32

Polar Surface Area:
89.52

HBA:
8

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA2270887

Name:
1-(dimethoxyphosphoryl)ethyl 2-phenoxyacetate

Mol. Formula:
C12H17O6P

M.W.:
288.24

Type:
Small molecule

AlogP:
2.44

Polar Surface Area:
71.06

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA2229426

Name:
2-ethoxyethyl 2-cyano-3-((3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)methylamiShow More⌵

Mol. Formula:
C19H21FN4O4

M.W.:
388.40

Type:
Small molecule

AlogP:
2.73

Polar Surface Area:
110.27

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA2229425

Name:
2-ethoxyethyl 2-cyano-3-((3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)methylamiShow More⌵

Mol. Formula:
C20H23FN4O4

M.W.:
402.43

Type:
Small molecule

AlogP:
2.98

Polar Surface Area:
110.27

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA2229424

Name:
2-ethoxyethyl 2-cyano-3-((3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)methylamiShow More⌵

Mol. Formula:
C18H19FN4O4S

M.W.:
406.44

Type:
Small molecule

AlogP:
2.64

Polar Surface Area:
110.27

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA2229423

Name:
2-ethoxyethyl 2-cyano-4-methyl-3-((3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadShow More⌵

Mol. Formula:
C21H23F3N4O4

M.W.:
452.43

Type:
Small molecule

AlogP:
3.86

Polar Surface Area:
110.27

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA2229422

Name:
2-ethoxyethyl 2-cyano-3-(methylthio)-3-((3-(4-(trifluoromethyl)phenyl)-1,2,Show More⌵

Mol. Formula:
C19H19F3N4O4S

M.W.:
456.45

Type:
Small molecule

AlogP:
3.52

Polar Surface Area:
110.27

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA2229421

Name:
2-ethoxyethyl 2-cyano-3-((5-isopropyloxazol-2-yl)methylamino)-4-methylpent-Show More⌵

Mol. Formula:
C18H27N3O4

M.W.:
349.43