Compounds

3-Methyl-2-oxobutanoic acid

Name:
3-Methyl-2-oxo-butyric acid

Mol. Formula:
C5H8O3

M.W.:
116.12

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
0.30

Polar Surface Area:
54.37

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.53

DETAILS

Methyl 4-Chloroacetoacetate

Name:
4-Chloro-3-oxo-butyric acid methyl ester

Mol. Formula:
C5H7ClO3

M.W.:
150.56

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.36

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.33

DETAILS

ALA173813

Name:
2,3-Dihydroxy-propionaldehyde

Mol. Formula:
C3H6O3

M.W.:
90.08

18 activity values

3 unique targets

Type:
Small molecule

AlogP:
-1.46

Polar Surface Area:
57.53

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.41

DETAILS

Ethyl pyruvate

Name:
2-Oxo-propionic acid ethyl ester

Mol. Formula:
C5H8O3

M.W.:
116.12

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.14

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.38

DETAILS

Ethyl 2-oxoheptanoate

Name:
2-Oxo-heptanoic acid ethyl ester

Mol. Formula:
C9H16O3

M.W.:
172.22

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.70

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

Ethyl 3-methyl-2-oxobutyrate

Name:
3-Methyl-2-oxo-butyric acid ethyl ester

Mol. Formula:
C7H12O3

M.W.:
144.17

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.77

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.43

DETAILS

ALA169176

Name:
3-Oxo-butyric acid ethyl ester

Mol. Formula:
C6H10O3

M.W.:
130.14

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.53

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.41

DETAILS

4-Methyl-2-oxovaleric acid

Name:
4-Methyl-2-oxo-pentanoic acid

Mol. Formula:
C6H10O3

M.W.:
130.14

6 activity values

4 unique targets

Type:
Small molecule

AlogP:
0.69

Polar Surface Area:
54.37

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.57

DETAILS

2-Ketobutyric acid

Name:
2-Oxo-butyric acid

Mol. Formula:
C4H6O3

M.W.:
102.09

8 activity values

5 unique targets

Type:
Small molecule

AlogP:
0.05

Polar Surface Area:
54.37

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.50

DETAILS

Acetaldehyde solution

Name:
Acetaldehyde

Mol. Formula:
C2H4O

M.W.:
44.05

16 activity values

12 unique targets

Type:
Small molecule

AlogP:
0.21

Polar Surface Area:
17.07

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.36

DETAILS

Ethyl 2-oxobutyrate

Name:
2-Oxo-butyric acid ethyl ester

Mol. Formula:
C6H10O3

M.W.:
130.14

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.53

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.41

DETAILS

Ethyl 2-Methylacetoacetate

Name:
2-Methyl-3-oxo-butyric acid ethyl ester

Mol. Formula:
C7H12O3

M.W.:
144.17

17 activity values

12 unique targets

Type:
Small molecule

AlogP:
0.77

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.43

DETAILS