Compounds

Type:
Small molecule

AlogP:
-1.48

Polar Surface Area:
104.45

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA1160281

Name:
4-Amino-butyramide

Mol. Formula:
C6H11F3N2O3

M.W.:
216.16

Type:
Small molecule

AlogP:
-0.79

Polar Surface Area:
69.11

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA543334

Name:
4-Amino-N-butyl-butyramide

Mol. Formula:
C8H19ClN2O

M.W.:
194.71

Type:
Small molecule

AlogP:
0.64

Polar Surface Area:
55.12

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA379583

Name:
3alpha-hydroxy-5alpha-pregnane-6,20-dione

Mol. Formula:
C21H32O3

M.W.:
332.48

Type:
Small molecule

AlogP:
3.77

Polar Surface Area:
54.37

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA211043

Name:
3alpha,6alpha-dihydroxy-5-methyl-7,19-dinor-5beta-pregn-9-en-20-one

Mol. Formula:
C20H30O3

M.W.:
318.46

Type:
Small molecule

AlogP:
3.24

Polar Surface Area:
57.53

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA379949

Name:
3alpha-hydroxy-7-nor-5alpha-pregnan-20-one

Mol. Formula:
C20H32O2

M.W.:
304.47

3 unique targets

Type:
Small molecule

AlogP:
4.21

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

3-epi-Pregnenolone

Name:
3alpha-hydroxypregn-5-en-20-one

Mol. Formula:
C21H32O2

M.W.:
316.49

Type:
Small molecule

AlogP:
4.52

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA379786

Name:
3alpha-hydroxy-5alpha-pregnane-7,20-dione

Mol. Formula:
C21H32O3

M.W.:
332.48

Type:
Small molecule

AlogP:
3.77

Polar Surface Area:
54.37

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA207302

Name:
5,6alpha-oxido-20-oxo-7-nor-5alpha-pregnan-3alpha-ol

Mol. Formula:
C20H30O3

M.W.:
318.46

Type:
Small molecule

AlogP:
3.34

Polar Surface Area:
49.83

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA210387

Name:
6-aza-3alpha-hydroxy-5alpha-pregnan-7,20-dione

Mol. Formula:
C20H31NO3

M.W.:
333.47

Type:
Small molecule

AlogP:
2.68

Polar Surface Area:
66.40

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA210998

Name:
3beta-hydroxy-5,6beta-oxido-7-nor-5beta-pregnan-20-one

Mol. Formula:
C20H30O3

M.W.:
318.46

Type:
Small molecule

AlogP:
3.34

Polar Surface Area:
49.83

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA207412

Name:
3alpha-hydroxy-5,6beta-oxido-7-nor-5beta-pregnan-20-one

Mol. Formula:
C20H30O3

M.W.:
318.46

Type:
Small molecule

AlogP:
3.34

Polar Surface Area:
49.83

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA210767

Name:
3alpha-hydroxy-7-nor-5beta-pregnan-20-one

Mol. Formula:
C20H32O2

M.W.:
304.47

5 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.21

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA378742

Name:
6-aza-3alpha-hydroxy-5alpha-pregnane-20-one

Mol. Formula:
C20H33NO2

M.W.:
319.49

Type:
Small molecule

AlogP:
3.16

Polar Surface Area:
49.33

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA207079

Name:
3alpha-hydroxy-7-nor-5alpha-pregnane-6,20-dione

Mol. Formula:
C20H30O3

M.W.:
318.46

Type:
Small molecule

AlogP:
3.38

Polar Surface Area:
54.37

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA377727

Name:
2-(2,6-dichloro-4-(trifluoromethyl)phenyl)-2,4,5,6-tetrahydrocyclopenta[c]pShow More⌵

Mol. Formula:
C13H9Cl2F3N2

M.W.:
321.13

7 activity values

Type:
Small molecule

AlogP:
4.69

Polar Surface Area:
17.82

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA424856

Name:
2-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4,6,6-trifluoro-4-methyl-2,4,5,6Show More⌵

Mol. Formula:
C14H8Cl2F6N2

M.W.:
389.13

Type:
Small molecule

AlogP:
5.88

Polar Surface Area:
17.82

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA380518

Name:
2-(2,6-dichloro-4-(trifluoromethyl)phenyl)-6,6-difluoro-4-methoxy-2,4,5,6-tShow More⌵

Mol. Formula:
C14H9Cl2F5N2O

M.W.:
387.13

Type:
Small molecule

AlogP:
5.38

Polar Surface Area:
27.05

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA206412

Name:
2-(2,6-dichloro-4-(trifluoromethyl)phenyl)-6,6-difluoro-2,4,5,6-tetrahydrocShow More⌵

Mol. Formula:
C13H7Cl2F5N2

M.W.:
357.11

Type:
Small molecule

AlogP:
5.24

Polar Surface Area:
17.82

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA204424

Name:
2-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4,4,5,6-tetrafluoro-2,4,5,6-tetrShow More⌵

Mol. Formula:
C13H5Cl2F7N2

M.W.:
393.09