Compounds

N-Nitroso-L-proline

Name:
N-Nitroso-L-proline

Mol. Formula:
C5H8N2O3

M.W.:
144.13

1 activity values

1 unique targets

Type:
Unknown

AlogP:
0.22

Polar Surface Area:
69.97

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA4521011

Name:
sodium dipicolinate

Mol. Formula:
C7H3NNa2O4

M.W.:
211.08

1 activity values

1 unique targets

Type:
Unknown

AlogP:
0.48

Polar Surface Area:
87.49

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4483773

Name:
delta3-Tetrahydroisophthalic acid

Mol. Formula:
C8H10O4

M.W.:
170.16

1 activity values

1 unique targets

Type:
Unknown

AlogP:
0.88

Polar Surface Area:
74.60

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA4475278

Name:
2-aminocyclopentanone

Mol. Formula:
C5H9NO

M.W.:
99.13

1 activity values

1 unique targets

Type:
Unknown

AlogP:
0.07

Polar Surface Area:
43.09

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.47

DETAILS

ALA4464748

Name:
(R)-cysteine sulfonic acid

Mol. Formula:
C2H7NO2S2

M.W.:
141.22

1 activity values

1 unique targets

Type:
Unknown

AlogP:
-0.58

Polar Surface Area:
69.31

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA1615238

Name:
succinic semialdehyde

Mol. Formula:
C4H6O3

M.W.:
102.09

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.05

Polar Surface Area:
54.37

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.51

DETAILS

Glyoxylic acid solution

Name:
2-oxoacetate

Mol. Formula:
C2H2O3

M.W.:
74.03

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
-0.73

Polar Surface Area:
54.37

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.33

DETAILS

2-Oxovaleric Acid

Name:
2-oxopentanoate

Mol. Formula:
C5H8O3

M.W.:
116.12

3 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.44

Polar Surface Area:
54.37

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.54

DETAILS

ALA1162543

Name:
3-fluoro-2-oxopropanoate

Mol. Formula:
C3H3FO3

M.W.:
106.05

5 activity values

2 unique targets

Type:
Small molecule

AlogP:
-0.39

Polar Surface Area:
54.37

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.49

DETAILS

ALA456159

Name:
(E,E)-4-Oxo-hept-2,5-dienedioic acid

Mol. Formula:
C7H6O5

M.W.:
170.12

5 activity values

2 unique targets

Type:
Small molecule

AlogP:
-0.16

Polar Surface Area:
91.67

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA456197

Name:
(2E,5E)-4-oxoheptadienedioate

Mol. Formula:
C11H14O5

M.W.:
226.23

4 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.79

Polar Surface Area:
69.67

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA458071

Name:
(E)-4-Oxo-2-heptendioic acid

Mol. Formula:
C7H8O5

M.W.:
172.14

4 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.06

Polar Surface Area:
91.67

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA185075

Name:
2-Oxo-heptanedioic acid

Mol. Formula:
C7H10O5

M.W.:
174.15

8 activity values

4 unique targets

Type:
Small molecule

AlogP:
0.29

Polar Surface Area:
91.67

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA178492

Name:
(E)-4-Oxo-hept-2-enedioic acid diethyl ester

Mol. Formula:
C11H16O5

M.W.:
228.24

6 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.02

Polar Surface Area:
69.67

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.48

DETAILS