Compounds

Type:
Small molecule

AlogP:
5.00

Polar Surface Area:
22.00

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA2271979

Name:
1-Benzoyl indole-3-butyric acid

Mol. Formula:
C19H17NO3

M.W.:
307.35

Type:
Small molecule

AlogP:
3.74

Polar Surface Area:
59.30

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA2271978

Name:
1-Acetyl indole-3-butyric acid

Mol. Formula:
C14H15NO3

M.W.:
245.28

Type:
Small molecule

AlogP:
2.71

Polar Surface Area:
59.30

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA2271977

Name:
1-Benzoyl indole-3-acetic acid

Mol. Formula:
C17H13NO3

M.W.:
279.30

Type:
Small molecule

AlogP:
2.96

Polar Surface Area:
59.30

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.80

DETAILS

Cyflufenamid

Name:
Cyflufenamid

Mol. Formula:
C20H17F5N2O2

M.W.:
412.36

97 activity values

45 unique targets

Type:
Small molecule

AlogP:
4.43

Polar Surface Area:
50.69

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA2230065

Name:
N,N'-Bis(2,6-dichlorobenzylidene)cyclohexane-1,2-diamine

Mol. Formula:
C20H18Cl4N2

M.W.:
428.19

Type:
Small molecule

AlogP:
7.15

Polar Surface Area:
24.72

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA2230064

Name:
N,N'-Bis(2,6-dichlorobenzylidene)butane-1,4-diamine

Mol. Formula:
C18H16Cl4N2

M.W.:
402.15

Type:
Small molecule

AlogP:
6.62

Polar Surface Area:
24.72

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA2230063

Name:
N,N'-Bis(3-nitrobenzylidene)cyclohexane-1,2-diamine

Mol. Formula:
C20H20N4O4

M.W.:
380.40

Type:
Small molecule

AlogP:
4.35

Polar Surface Area:
111.00

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA2230062

Name:
N,N'-Bis(3-nitrobenzylidene)butane-1,4-diamine

Mol. Formula:
C18H18N4O4

M.W.:
354.37

Type:
Small molecule

AlogP:
3.82

Polar Surface Area:
111.00

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA2230061

Name:
N,N'-Bis(3-nitrobenzylidene)propane-1,3-diamine

Mol. Formula:
C17H16N4O4

M.W.:
340.34

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
111.00

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA2230060

Name:
N,N'-Bis(2,4-dichlorobenzylidene)cyclohexane-1,2-diamine

Mol. Formula:
C20H18Cl4N2

M.W.:
428.19

Type:
Small molecule

AlogP:
7.15

Polar Surface Area:
24.72

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA2230059

Name:
N,N'-Bis(2,4-dichlorobenzylidene)butane-1,4-diamine

Mol. Formula:
C18H16Cl4N2

M.W.:
402.15

Type:
Small molecule

AlogP:
6.62

Polar Surface Area:
24.72

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA2230058

Name:
N,N'-Bis(2,4-dichlorobenzylidene)propane-1,3-diamine

Mol. Formula:
C17H14Cl4N2

M.W.:
388.12

Type:
Small molecule

AlogP:
6.23

Polar Surface Area:
24.72

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA2230057

Name:
(2,6-Dichlorobenzylidene)furan-2-ylamine

Mol. Formula:
C11H7Cl2NO

M.W.:
240.09

Type:
Small molecule

AlogP:
4.34

Polar Surface Area:
25.50

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA2230056

Name:
(2,6-Dichlorobenzylidene)(2-fluorophenyl)amine

Mol. Formula:
C13H8Cl2FN

M.W.:
268.12

Type:
Small molecule

AlogP:
4.88

Polar Surface Area:
12.36

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA2230055

Name:
(2,6-Dichlorobenzylidene)(3-fluorophenyl)amine

Mol. Formula:
C13H8Cl2FN

M.W.:
268.12

Type:
Small molecule

AlogP:
4.88

Polar Surface Area:
12.36

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA2230054

Name:
(2,6-Dichlorobenzylidene)(4-fluorophenyl)amine

Mol. Formula:
C13H8Cl2FN

M.W.:
268.12

Type:
Small molecule

AlogP:
4.88

Polar Surface Area:
12.36

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA2230053

Name:
(3-Nitrobenzylidene)(2,4,5-trichlorophenyl)amine

Mol. Formula:
C13H7Cl3N2O2

M.W.:
329.57

Type:
Small molecule

AlogP:
5.31

Polar Surface Area:
55.50

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA2230052

Name:
Furan-2-yl(3-nitrobenzylidene)amine

Mol. Formula:
C11H8N2O3

M.W.:
216.20

Type:
Small molecule

AlogP:
2.94

Polar Surface Area:
68.64

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA2230051

Name:
(2-Fluorophenyl)(3-nitrobenzylidene)amine

Mol. Formula:
C13H9FN2O2

M.W.:
244.22