Compounds

1,1-Dichloropropane

Name:
dichloropropane

Mol. Formula:
C3H6Cl2

M.W.:
112.99

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.20

Polar Surface Area:
0.00

HBA:
---

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.46

DETAILS

ALA2271410

Name:
3-fluoro-2-hydroxy-2-methylpropanenitrile

Mol. Formula:
C4H6FNO

M.W.:
103.10

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.23

Polar Surface Area:
44.02

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.48

DETAILS

ALA2271409

Name:
methylethyl ketone cyanohydrin

Mol. Formula:
C5H9NO

M.W.:
99.13

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.67

Polar Surface Area:
44.02

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.49

DETAILS

ALA2271408

Name:
1-cyanoallyl pivalate

Mol. Formula:
C9H13NO2

M.W.:
167.21

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.65

Polar Surface Area:
50.09

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.46

DETAILS

ALA2271407

Name:
Cyclopropylmethylketone Cyanohydrin

Mol. Formula:
C6H9NO

M.W.:
111.14

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.67

Polar Surface Area:
44.02

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.51

DETAILS

ALA2271406

Name:
Cyclopropylcarboxaldehyde

Mol. Formula:
C5H7NO

M.W.:
97.12

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.28

Polar Surface Area:
44.02

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.48

DETAILS

ALA2271405

Name:
1-cyano-1-hydroxy-2-propene

Mol. Formula:
C4H5NO

M.W.:
83.09

9 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.06

Polar Surface Area:
44.02

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.36

DETAILS

ALA2271404

Name:
MethylVinyl ketone cyanohydrin

Mol. Formula:
C5H7NO

M.W.:
97.12

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.45

Polar Surface Area:
44.02

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.38

DETAILS

ALA2271403

Name:
2-methoxybut-3-enenitrile

Mol. Formula:
C5H7NO

M.W.:
97.12

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.71

Polar Surface Area:
33.02

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.48

DETAILS

ALA2271402

Name:
1-cyanoallyl propionate

Mol. Formula:
C7H9NO2

M.W.:
139.15

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.02

Polar Surface Area:
50.09

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.43

DETAILS

1-Cyano-2-propenyl Acetate

Name:
1-cyanoallyl acetate

Mol. Formula:
C6H7NO2

M.W.:
125.13

9 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.63

Polar Surface Area:
50.09

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.40

DETAILS

ALA1231861

Name:
Dimethylketone cyanohydrin

Mol. Formula:
C4H7NO

M.W.:
85.11

9 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.28

Polar Surface Area:
44.02

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.43

DETAILS