Compounds

Type:
Small molecule

AlogP:
1.43

Polar Surface Area:
28.68

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.57

DETAILS

3-chloro-1H-pyrazolo[3,4-b]pyridine

Name:
3-chloro-1H-pyrazolo[3,4-b]pyridine

Mol. Formula:
C6H4ClN3

M.W.:
153.57

Type:
Small molecule

AlogP:
1.61

Polar Surface Area:
41.57

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.62

DETAILS

1-Phenyl-2-propyn-1-ol

Name:
1-phenyl-2-propyn-1-ol

Mol. Formula:
C9H8O

M.W.:
132.16

Type:
Small molecule

AlogP:
1.35

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.57

DETAILS

4-Fluorothioanisole

Name:
4-fluorothioanisole

Mol. Formula:
C7H7FS

M.W.:
142.20

Type:
Small molecule

AlogP:
2.55

Polar Surface Area:
0.00

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.54

DETAILS

2-Bromo-4,5-difluoroaniline

Name:
2-bromo-4,5-difluoroaniline

Mol. Formula:
C6H4BrF2N

M.W.:
208.00

Type:
Small molecule

AlogP:
2.31

Polar Surface Area:
26.02

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.51

DETAILS

5-nitrothiophene-2-carbonitrile

Name:
5-nitrothiophene-2-carbonitrile

Mol. Formula:
C5H2N2O2S

M.W.:
154.15

Type:
Small molecule

AlogP:
1.53

Polar Surface Area:
66.93

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

Phenyl vinyl sulfide

Name:
phenyl vinyl sulfide

Mol. Formula:
C8H8S

M.W.:
136.22

Type:
Small molecule

AlogP:
2.92

Polar Surface Area:
0.00

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.56

DETAILS

2-Chloro-4-fluoroaniline

Name:
2-chloro-4-fluoroaniline

Mol. Formula:
C6H5ClFN

M.W.:
145.56

Type:
Small molecule

AlogP:
2.06

Polar Surface Area:
26.02

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.56

DETAILS

5-Chlorothiazol-2-amine

Name:
2-amino-5-chloro-thiazole

Mol. Formula:
C3H3ClN2S

M.W.:
134.59

Type:
Small molecule

AlogP:
1.38

Polar Surface Area:
38.91

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.58

DETAILS

Sodium dicyanamide

Name:
dicyanamide sodium salt

Mol. Formula:
C2N3Na

M.W.:
89.03

Type:
Small molecule

AlogP:
-0.46

Polar Surface Area:
59.61

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.31

DETAILS

5-Methyl-3-(trifluoromethyl)-1H-pyrazole

Name:
3-methyl-5-(trifluoromethyl)-2H-pyrazole

Mol. Formula:
C5H5F3N2

M.W.:
150.10

Type:
Small molecule

AlogP:
1.74

Polar Surface Area:
28.68

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.60

DETAILS

2-Hydroxy-4-(trifluoromethyl)pyridine

Name:
4-trifluoromethyl-pyridine-2-ol

Mol. Formula:
C6H4F3NO

M.W.:
163.10

7 activity values

4 unique targets

Type:
Small molecule

AlogP:
1.81

Polar Surface Area:
33.12

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.63

DETAILS

5-Bromo-2-hydroxybenzonitrile

Name:
5-bromo-2-hydroxybenzonitrile

Mol. Formula:
C7H4BrNO

M.W.:
198.02

Type:
Small molecule

AlogP:
2.03

Polar Surface Area:
44.02

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.69

DETAILS

3,4-Dichlorobenzyl Alcohol

Name:
3,4-dichlorobenzylalcohol

Mol. Formula:
C7H6Cl2O

M.W.:
177.03

2 unique targets

Type:
Small molecule

AlogP:
2.49

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.70

DETAILS

3-Bromobenzyl Alcohol

Name:
3-bromobenzylalcohol

Mol. Formula:
C7H7BrO

M.W.:
187.04

Type:
Small molecule

AlogP:
1.94

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.71

DETAILS

2-Phenyl-1-propanol

Name:
2-phenyl-1-propanol

Mol. Formula:
C9H12O

M.W.:
136.19

Type:
Small molecule

AlogP:
1.78

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.66

DETAILS

2，5-Dichlorobenzyl alcohol

Name:
2,5-dichlorobenzyl alcohol

Mol. Formula:
C7H6Cl2O

M.W.:
177.03

Type:
Small molecule

AlogP:
2.49

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.70

DETAILS

4-Chloro-3-ethylphenol

Name:
4-chloro-3-ethyl-phenol

Mol. Formula:
C8H9ClO

M.W.:
156.61

Type:
Small molecule

AlogP:
2.61

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.66

DETAILS

2-(1H-Pyrazol-1-yl)ethanol

Name:
2-(pyrazol-1-yl)ethanol

Mol. Formula:
C5H8N2O

M.W.:
112.13

Type:
Small molecule

AlogP:
-0.12

Polar Surface Area:
38.05

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.58

DETAILS

4-Bromo-1H-imidazole

Name:
4-bromo-3H-imidazole

Mol. Formula:
C3H3BrN2

M.W.:
146.97