Compounds

Type:
---

AlogP:
0.95

Polar Surface Area:
100.74

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

Ethyl 6-aminonicotinate

Name:
ethyl 6-aminonicotinate

Mol. Formula:
C8H10N2O2

M.W.:
166.18

Type:
---

AlogP:
0.84

Polar Surface Area:
65.21

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA5193207

Name:
(Butyryloxy)methyl 6-aminonicotinate

Mol. Formula:
C11H14N2O4

M.W.:
238.24

Type:
---

AlogP:
1.12

Polar Surface Area:
91.51

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA5190479

Name:
1-(((Cyclohexyloxy)carbonyl)oxy)ethyl 6-aminonicotinate

Mol. Formula:
C15H20N2O5

M.W.:
308.33

10 activity values

4 unique targets

Type:
---

AlogP:
2.65

Polar Surface Area:
100.74

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA5186239

Name:
isopropyl 6-aminonicotinate

Mol. Formula:
C9H12N2O2

M.W.:
180.21

Type:
---

AlogP:
1.23

Polar Surface Area:
65.21

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA5176824

Name:
(Isobutyryloxy)methyl 6-aminonicotinate

Mol. Formula:
C11H14N2O4

M.W.:
238.24

Type:
---

AlogP:
0.98

Polar Surface Area:
91.51

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA5173164

Name:
Acetoxymethyl 6-aminonicotinate

Mol. Formula:
C9H10N2O4

M.W.:
210.19

Type:
---

AlogP:
0.34

Polar Surface Area:
91.51

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA5170928

Name:
1-((Ethoxycarbonyl)oxy)ethyl 6-aminonicotinate

Mol. Formula:
C11H14N2O5

M.W.:
254.24

Type:
---

AlogP:
1.34

Polar Surface Area:
100.74

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

6-Phosphogluconic acid barium salt hydrate

Name:
(1S,2S,5R)-2,4,5-Trihydroxy-3-(S)-hydroxy-6-phosphono-hexanoic acid

Mol. Formula:
C6H13O10P

M.W.:
276.13

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
-3.38

Polar Surface Area:
184.98

HBA:
7

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

4-Phospho D-Erythronate

Name:
(2R,3R)-2,3-Dihydroxy-4-phosphonooxy-butyric acid anion

Mol. Formula:
C4H9O8P

M.W.:
216.08

6 activity values

3 unique targets

Type:
Small molecule

AlogP:
-2.10

Polar Surface Area:
144.52

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA1160944

Name:
2,3,4,5-tetrahydroxy-6-{[hydroxy(dioxido)phosphoranyl]oxy}-4-methylhexanoatShow More⌵

Mol. Formula:
C7H17O10P

M.W.:
292.18

2 activity values

Type:
Small molecule

AlogP:
-3.69

Polar Surface Area:
188.14

HBA:
9

HBD:
8

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA1160943

Name:
3,4,5-trihydroxy-6-{[hydroxy(dioxido)phosphoranyl]oxy}-4-methylhexanoate

Mol. Formula:
C7H17O9P

M.W.:
276.18

2 activity values

Type:
Small molecule

AlogP:
-2.66

Polar Surface Area:
167.91

HBA:
8

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA114616

Name:
[(R)-3-(Bis-benzyloxy-phosphoryloxy)-2-hydroxy-propane-1-sulfinyl]-acetic aShow More⌵

Mol. Formula:
C26H29O8PS

M.W.:
532.55

Type:
Small molecule

AlogP:
4.40

Polar Surface Area:
114.35

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA116390

Name:
Acetic acid (R)-2-((R)-acetoxy)-1-benzyloxycarbamoyl-3-(bis-benzyloxy-phospShow More⌵

Mol. Formula:
C29H32NO10P

M.W.:
585.55

Type:
Small molecule

AlogP:
4.66

Polar Surface Area:
135.69

HBA:
10

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA114894

Name:
Phosphoric acid mono-((R)-(R)-5-carbamoyl-2,2-dimethyl-[1,3]dioxolan-4-ylmeShow More⌵

Mol. Formula:
C7H14NO7P

M.W.:
255.16

Type:
Small molecule

AlogP:
-0.90

Polar Surface Area:
128.31

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA117133

Name:
((R)-2-Hydroxy-3-phosphonooxy-propane-1-sulfinyl)-acetic acid

Mol. Formula:
C5H11O8PS

M.W.:
262.18

Type:
Small molecule

AlogP:
-1.71

Polar Surface Area:
147.35

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA116897

Name:
[(R)-3-(Bis-benzyloxy-phosphoryloxy)-2-(tetrahydro-furan-2-yloxy)-propane-1Show More⌵

Mol. Formula:
C30H35O9PS

M.W.:
602.64

Type:
Small molecule

AlogP:
5.56

Polar Surface Area:
112.58

HBA:
9

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA325269

Name:
[(R)-2-Acetoxy-3-(bis-benzyloxy-phosphoryloxy)-propane-1-sulfinyl]-acetic aShow More⌵

Mol. Formula:
C28H31O9PS

M.W.:
574.59

Type:
Small molecule

AlogP:
4.97

Polar Surface Area:
120.42

HBA:
9

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA116916

Name:
((R)-2-Acetoxy-3-phosphonooxy-propane-1-sulfinyl)-acetic acid

Mol. Formula:
C7H13O9PS

M.W.:
304.21

Type:
Small molecule

AlogP:
-1.14

Polar Surface Area:
153.42

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA113666

Name:
Acetic acid (1R,2R)-2-acetoxy-1-(acetyl-benzyloxy-aminocarbonyl)-3-(bis-benShow More⌵

Mol. Formula:
C31H34NO11P

M.W.:
627.58