Compounds

Type:
Small molecule

AlogP:
4.19

Polar Surface Area:
34.14

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3276479

Name:
7(8->11alpha)abeo-19-Nor-10-isopregn-4-ene-3,20-di
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Mol. Formula:
C20H28O2

M.W.:
300.44

Type:
Small molecule

AlogP:
4.33

Polar Surface Area:
34.14

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA3276478

Name:
17-beta-Hydroxy-7(8->11alpha)abeo-19-nor-10-iso-17
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Mol. Formula:
C20H26O2

M.W.:
298.43

Type:
Small molecule

AlogP:
3.49

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA3274002

Name:
17alpha-Ethynyl-17-hydroxy-18-ethyl-4,9,11-estratr
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Mol. Formula:
C22H26O2

M.W.:
322.45

Type:
Small molecule

AlogP:
4.11

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3274001

Name:
17alpha-Ethynyl-17-hydroxy-18-ethyl-4-estren-3-one

Cas Number:
1044-96-8

Mol. Formula:
C22H30O2

M.W.:
326.48

Type:
Small molecule

AlogP:
4.27

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA3274000

Name:
17alpha-Methyl-19-norpregna-4,9,11-triene-3,20-dio
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Mol. Formula:
C21H26O2

M.W.:
310.44

Type:
Small molecule

AlogP:
4.56

Polar Surface Area:
34.14

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA3273999

Name:
17alpha-Methyl-19-norpregna-4-ene-3,20-dione

Mol. Formula:
C21H30O2

M.W.:
314.47

Type:
Small molecule

AlogP:
4.72

Polar Surface Area:
34.14

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA3273998

Name:
19-Norpregna-4,9,11-triene-3,20-dione

Mol. Formula:
C20H24O2

M.W.:
296.41

Type:
Small molecule

AlogP:
4.17

Polar Surface Area:
34.14

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3250936

Name:
17alpha-Etynyl-17beta-13beta-[3'-(bromoacetoxy)pro
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Mol. Formula:
C24H31BrO4

M.W.:
463.41

Type:
Small molecule

AlogP:
4.19

Polar Surface Area:
63.60

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA3250935

Name:
17alpha-Etynyl-17beta-13beta-(3'-oxopropyl)gon-4-e
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Mol. Formula:
C22H28O3

M.W.:
340.46

Type:
Small molecule

AlogP:
3.45

Polar Surface Area:
54.37

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA3250933

Name:
13beta-(3'-chloropropyl)-17alpha-Etynyl-17beta-hyd
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Mol. Formula:
C22H29ClO2

M.W.:
360.93

Type:
Small molecule

AlogP:
4.49

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3250932

Name:
(8R,9S,10R,13R,14S,17R)-17-ethynyl-17-hydroxy-13-(
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Mol. Formula:
C22H30O3

M.W.:
342.48

Type:
Small molecule

AlogP:
3.25

Polar Surface Area:
57.53

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA3250931

Name:
Rac-17alpha-Etynyl-17beta-hydroxy-13beta,16beta-pr
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Mol. Formula:
C22H28O2

M.W.:
324.46

Type:
Small molecule

AlogP:
3.88

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA3250930

Name:
Rac-17alpha-Etynyl-17beta-hydroxy-11beta,13beta-pr
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Mol. Formula:
C22H28O2

M.W.:
324.46

Type:
Small molecule

AlogP:
3.88

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA3250929

Name:
Rac-(11S,13S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1
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Mol. Formula:
C22H30O2

M.W.:
326.48

Type:
Small molecule

AlogP:
4.13

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA3250928

Name:
(11S,13S,17R)-17-ethynyl-17-hydroxy-11,13-dimethyl
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Mol. Formula:
C21H28O2

M.W.:
312.45

Type:
Small molecule

AlogP:
3.74

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA2104231

Name:
DEMEGESTONE

Cas Number:
10116-22-0

Mol. Formula:
C21H28O2

M.W.:
312.45

Type:
Small molecule

AlogP:
4.79

Polar Surface Area:
34.14

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA83347

Name:
7-Biphenyl-4-ylmethyl-1-(4-fluoro-phenyl)-4,5,6,7-
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Mol. Formula:
C27H23FN2O

M.W.:
410.49

Type:
Small molecule

AlogP:
6.15

Polar Surface Area:
34.89

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA86141

Name:
7-Naphthalen-1-ylmethyl-1-phenyl-4,5,6,7-tetrahydr
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Mol. Formula:
C25H22N2O

M.W.:
366.46

Type:
Small molecule

AlogP:
5.50

Polar Surface Area:
34.89

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA87731

Name:
4-(3-Formyl-7-naphthalen-1-ylmethyl-4,5,6,7-tetrah
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Mol. Formula:
C27H24N2O3

M.W.:
424.50