Compounds

Type:
Small molecule

AlogP:
6.45

Polar Surface Area:
85.62

HBA:
6

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA2253151

Name:
1-(4-pyridyl)-1-butanol

Mol. Formula:
C9H13NO

M.W.:
151.21

Type:
Small molecule

AlogP:
1.92

Polar Surface Area:
33.12

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.72

DETAILS

1-(Pyridin-4-yl)butan-1-one

Name:
propyl 4-pyridyl ketone

Mol. Formula:
C9H11NO

M.W.:
149.19

2 activity values

Type:
Small molecule

AlogP:
2.06

Polar Surface Area:
29.96

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.62

DETAILS

N，N-Diisopropylisonicotinamide

Name:
di-isopropyl isonicotinamide

Mol. Formula:
C12H18N2O

M.W.:
206.29

Type:
Small molecule

AlogP:
2.34

Polar Surface Area:
33.20

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.76

DETAILS

ALA2253148

Name:
iso-pentenyl isonicotinate

Mol. Formula:
C11H13NO2

M.W.:
191.23

Type:
Small molecule

AlogP:
2.20

Polar Surface Area:
39.19

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.54

DETAILS

ALA2253147

Name:
isobornyl valerate

Mol. Formula:
C15H26O2

M.W.:
238.37

Type:
Small molecule

AlogP:
3.93

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

Ethyl 2-chloroisonicotinate

Name:
ethyl 2-chloropyridine-4-carboxylate

Mol. Formula:
C8H8ClNO2

M.W.:
185.61

Type:
Small molecule

AlogP:
1.91

Polar Surface Area:
39.19

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.52

DETAILS

ALA2251615

Name:
pyridine, 4-(1,3-dioxalan-2-yl)

Mol. Formula:
C8H9NO2

M.W.:
151.16

6 activity values

Type:
Small molecule

AlogP:
1.13

Polar Surface Area:
31.35

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.60

DETAILS

Ethyl Isonicotinate

Name:
ethyl isonicotinate

Mol. Formula:
C8H9NO2

M.W.:
151.16

6 activity values

Type:
Small molecule

AlogP:
1.26

Polar Surface Area:
39.19

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.60

DETAILS

Methyl Isonicotinate

Name:
methyl isonicotinate

Mol. Formula:
C7H7NO2

M.W.:
137.14

5 activity values

Type:
Small molecule

AlogP:
0.87

Polar Surface Area:
39.19

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.54

DETAILS

4-(2-Hydroxyethyl)pyridine

Name:
4-(2-hydroxyethyl)pyridine

Mol. Formula:
C7H9NO

M.W.:
123.16

6 activity values

Type:
Small molecule

AlogP:
0.62

Polar Surface Area:
33.12

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.62

DETAILS

Ethyl isonipecotate

Name:
ethyl isonipecotate

Mol. Formula:
C8H15NO2

M.W.:
157.21

5 activity values

Type:
Small molecule

AlogP:
0.55

Polar Surface Area:
38.33

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.59

DETAILS

ALA2251606

Name:
4-formylpyridine

Mol. Formula:
C6H5NO

M.W.:
107.11

7 activity values

4 unique targets

Type:
Small molecule

AlogP:
0.89

Polar Surface Area:
29.96

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.50

DETAILS

ALA2251605

Name:
isopropyl isonicotinate

Mol. Formula:
C9H11NO2

M.W.:
165.19

Type:
Small molecule

AlogP:
1.65

Polar Surface Area:
39.19

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.63

DETAILS

ALA2251604

Name:
n-propyl isonicotinate

Mol. Formula:
C9H11NO2

M.W.:
165.19

Type:
Small molecule

AlogP:
1.65

Polar Surface Area:
39.19

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.64

DETAILS

ALA1907183

Name:
Formetanate

Mol. Formula:
C11H15N3O2

M.W.:
221.26

Type:
Small molecule

AlogP:
1.63

Polar Surface Area:
53.93

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.62

DETAILS

4-Pyridinemethanol

Name:
pyridine 4-methanol

Mol. Formula:
C6H7NO

M.W.:
109.13