Compounds

Type:
Small molecule

AlogP:
5.83

Polar Surface Area:
212.31

HBA:
13

HBD:
7

#RO5 Violations:
4

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA2368610

Name:
Erythro-5,6-bis(4-hydroxyphenyl)-N,N-bis(2-chloroethyl)1-1octylamine HydrocShow More⌵

Mol. Formula:
C25H36Cl3NO2

M.W.:
488.93

Type:
Small molecule

AlogP:
6.50

Polar Surface Area:
43.70

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA2368609

Name:
Erythro-5,6-bis(4-hydroxyphenyl)-N-(2-chloroethyl)-1-octylamine HydrochloriShow More⌵

Mol. Formula:
C23H33Cl2NO2

M.W.:
426.43

Type:
Small molecule

AlogP:
5.55

Polar Surface Area:
52.49

HBA:
3

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA2093117

Name:
13-Methyl-17-methylene-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[aShow More⌵

Mol. Formula:
C19H24O

M.W.:
270.41

Type:
Small molecule

AlogP:
4.80

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA2068756

Name:
1-((S)-3,17-Dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cycShow More⌵

Mol. Formula:
C24H34O3

M.W.:
370.53

2 activity values

Type:
Small molecule

AlogP:
4.98

Polar Surface Area:
57.53

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA2068753

Name:
Acetic acid 17-ethyl-9-hydroxy-7,13-dimethyl-11-nitrooxy-7,8,9,11,12,13,14,Show More⌵

Mol. Formula:
C23H31NO5

M.W.:
401.50

Type:
Small molecule

AlogP:
4.93

Polar Surface Area:
78.67

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA2068752

Name:
Acetic acid 3-acetoxy-17-ethynyl-9-hydroxy-13-methyl-11-nitrooxy-7,8,9,11,1Show More⌵

Mol. Formula:
C24H27NO7

M.W.:
441.48

2 activity values

Type:
Small molecule

AlogP:
3.59

Polar Surface Area:
104.97

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA2068189

Name:
3,17-Dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopentaShow More⌵

Mol. Formula:
C21H28O4

M.W.:
344.45

10 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.40

Polar Surface Area:
66.76

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA2068018

Name:
3-(3,17-Dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopeShow More⌵

Mol. Formula:
C21H28O4

M.W.:
344.45

2 activity values

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
77.76

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA2067988

Name:
6-Bromo-15-methyl-(14S,15S)-tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trShow More⌵

Mol. Formula:
C18H23BrO2

M.W.:
351.28

Type:
Small molecule

AlogP:
4.37

Polar Surface Area:
40.46

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA1628200

Name:
13-((13S,15R,17S)-3,17-Dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahShow More⌵

Mol. Formula:
C36H59NO3

M.W.:
553.87

Type:
Small molecule

AlogP:
8.78

Polar Surface Area:
60.77

HBA:
3

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA1628197

Name:
Imidazole-1-carboxylic acid 3-methoxy-13-methyl-17-triethylsilanylethynyl-7Show More⌵

Mol. Formula:
C31H42N2O3Si

M.W.:
518.77

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA1628190

Name:
(S)-11-[4-(2-Dimethylamino-ethoxy)-phenyl]-13-methyl-7,8,9,11,12,13,14,15,1Show More⌵

Mol. Formula:
C28H37NO3

M.W.:
435.61

4 activity values

Type:
Small molecule

AlogP:
4.94

Polar Surface Area:
52.93

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA1628188

Name:
16-Fluoro-11-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclShow More⌵

Mol. Formula:
C19H25FO3

M.W.:
320.40

41 activity values

7 unique targets

Type:
Small molecule

AlogP:
3.18

Polar Surface Area:
49.69

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA1628175

Name:
(11S,13S,17S)-11,13-Dimethyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopShow More⌵

Mol. Formula:
C19H26O2

M.W.:
286.42

Type:
Small molecule

AlogP:
3.86

Polar Surface Area:
40.46

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA1628171

Name:
3-Hydroxy-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-cyclopenta[a]phenanShow More⌵

Mol. Formula:
C19H25NO2

M.W.:
299.41

Type:
Small molecule

AlogP:
4.25

Polar Surface Area:
41.82

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA1628169

Name:
(R)-7-(2-Dimethylamino-ethoxy)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydShow More⌵

Mol. Formula:
C22H33NO3

M.W.:
359.51

Type:
Small molecule

AlogP:
3.17

Polar Surface Area:
52.93

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA1628168

Name:
(3,17-Dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopentShow More⌵

Mol. Formula:
C22H30O4

M.W.:
358.48

Type:
Small molecule

AlogP:
3.79

Polar Surface Area:
66.76

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA1628166

Name:
4-Fluoro-17-(2-iodo-vinyl)-11-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-Show More⌵

Mol. Formula:
C21H26FIO3

M.W.:
472.34

57 activity values