Compounds

Type:
Small molecule

AlogP:
1.24

Polar Surface Area:
126.18

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA2251821

Name:
Pyridin-3-yl-ethyl-diphosphate

Mol. Formula:
C7H11NO7P2

M.W.:
283.11

4 activity values

Type:
Small molecule

AlogP:
0.85

Polar Surface Area:
126.18

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA2251820

Name:
(6-Chloropyridin-3-yl)-methyl-diphosphate

Mol. Formula:
C6H8ClNO7P2

M.W.:
303.53

Type:
Small molecule

AlogP:
1.46

Polar Surface Area:
126.18

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA2251819

Name:
(Pyridin-2-yl)-methyl-diphosphate

Mol. Formula:
C6H9NO7P2

M.W.:
269.09

Type:
Small molecule

AlogP:
0.81

Polar Surface Area:
126.18

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA2251818

Name:
(Pyridin-4-yl)-methyl-diphosphate

Mol. Formula:
C6H9NO7P2

M.W.:
269.09

Type:
Small molecule

AlogP:
0.81

Polar Surface Area:
126.18

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA2251817

Name:
pyridin-3-ylmethyl trihydrogen diphosphate

Mol. Formula:
C6H9NO7P2

M.W.:
269.09

2 activity values

Type:
Small molecule

AlogP:
0.81

Polar Surface Area:
126.18

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA2251816

Name:
1-(pyridin-3-yl)propane-2,2-diyldiphosphonic acid

Mol. Formula:
C8H13NO6P2

M.W.:
281.14

Type:
Small molecule

AlogP:
0.70

Polar Surface Area:
127.95

HBA:
3

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA2251815

Name:
[[(Prop-2-ynyl)phosphinyl]methyl]phosphonic acid

Mol. Formula:
C4H8O6P2

M.W.:
214.05

Type:
Small molecule

AlogP:
-0.04

Polar Surface Area:
104.06

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA2251814

Name:
2-Cyanoethyl diphosphate

Mol. Formula:
C3H7NO7P2

M.W.:
231.04

Type:
Small molecule

AlogP:
0.13

Polar Surface Area:
137.08

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA2251813

Name:
Cyanomethyl diphosphate

Mol. Formula:
C2H5NO7P2

M.W.:
217.01

Type:
Small molecule

AlogP:
-0.26

Polar Surface Area:
137.08

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA2251812

Name:
4-Hydroxybut-2-ynyl diphosphate

Mol. Formula:
C4H8O8P2

M.W.:
246.05

Type:
Small molecule

AlogP:
-0.79

Polar Surface Area:
133.52

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA2251811

Name:
Pent-4-ynyl diphosphate

Mol. Formula:
C5H10O7P2

M.W.:
244.08

Type:
Small molecule

AlogP:
0.63

Polar Surface Area:
113.29

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA2251810

Name:
But-3-ynyl diphosphate

Mol. Formula:
C4H8O7P2

M.W.:
230.05

4 activity values

Type:
Small molecule

AlogP:
0.24

Polar Surface Area:
113.29

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA2251809

Name:
Prop-2-ynyl diphosphate

Mol. Formula:
C3H6O7P2

M.W.:
216.02

3 activity values