Compounds

Type:
Small molecule

AlogP:
2.94

Polar Surface Area:
66.48

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA4173754

Name:
17alpha-Aminomethyl-5alpha-androstane-3beta,17beta
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Mol. Formula:
C20H35NO2

M.W.:
321.51

Type:
Small molecule

AlogP:
3.08

Polar Surface Area:
66.48

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA4171162

Name:
(17S)-2'-Oxo-spiro[3-hydroxyestra-1,3,5(10)-trien-
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Mol. Formula:
C20H25NO3

M.W.:
327.42

Type:
Small molecule

AlogP:
3.73

Polar Surface Area:
58.56

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4170304

Name:
methyl N-[(3beta,17beta-dihydroxy-5alpha-androstan
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Mol. Formula:
C22H37NO4

M.W.:
379.54

Type:
Small molecule

AlogP:
3.48

Polar Surface Area:
78.79

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA4165826

Name:
17alpha-Azidomethyl-5alpha-androstane-3beta,17beta
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Mol. Formula:
C20H33N3O2

M.W.:
347.50

Type:
Small molecule

AlogP:
4.43

Polar Surface Area:
89.22

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA4163777

Name:
17alpha-Azidomethyl-3-benzyloxyestra-1,3,5(10)-tri
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Mol. Formula:
C26H31N3O2

M.W.:
417.55

Type:
Small molecule

AlogP:
6.16

Polar Surface Area:
78.22

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4162382

Name:
(17S)-2'-Oxo-spiro[3beta-hydroxy-5alpha-androstan-
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Mol. Formula:
C21H33NO3

M.W.:
347.50

11 activity values

7 unique targets

Type:
Small molecule

AlogP:
3.87

Polar Surface Area:
58.56

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA3115626

Name:
Methyl(17R)-2,17-cyclo-aureanindol-15-ene-21-oate

Mol. Formula:
C24H29NO2

M.W.:
363.50

Type:
Small molecule

AlogP:
5.51

Polar Surface Area:
42.09

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA1099054

Name:
Ethyl 4-((E)-2-(methoxycarbonyl)vinyloxy)but-2-yno
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Mol. Formula:
C10H12O5

M.W.:
212.20

Type:
Small molecule

AlogP:
0.26

Polar Surface Area:
61.83

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA1099053

Name:
1-((E)-2-(4-Methyl-1-tosylpent-1-yn-3-yloxy)vinyls
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Mol. Formula:
C22H24O5S2

M.W.:
432.56

Type:
Small molecule

AlogP:
4.02

Polar Surface Area:
77.51

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA1096020

Name:
(E)-ethyl 4-(3-ethoxy-3-oxoprop-1-enyloxy)-5-methy
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Mol. Formula:
C14H20O5

M.W.:
268.31

Type:
Small molecule

AlogP:
1.67

Polar Surface Area:
61.83

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA1097008

Name:
Methyl 4-((E)-2-(methoxycarbonyl)vinyloxy)tetradec
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Mol. Formula:
C19H30O5

M.W.:
338.44

Type:
Small molecule

AlogP:
3.77

Polar Surface Area:
61.83

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA1096695

Name:
(6S)-Methyl 4-((E)-2-(methoxycarbonyl)vinyloxy)-6,
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Mol. Formula:
C18H26O5

M.W.:
322.40

Type:
Small molecule

AlogP:
3.01

Polar Surface Area:
61.83

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA1094781

Name:
Methyl 4-((E)-2-(methoxycarbonyl)vinyloxy)-4-cyclo
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Mol. Formula:
C15H20O5

M.W.:
280.32

Type:
Small molecule

AlogP:
1.81

Polar Surface Area:
61.83

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA1094779

Name:
Methyl 4-((E)-2-(methoxycarbonyl)vinyloxy)non-2-yn
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Mol. Formula:
C14H20O5

M.W.:
268.31

4 unique targets

Type:
Small molecule

AlogP:
1.81

Polar Surface Area:
61.83

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA595087

Name:
Methyl 2-((2R,6R,8S,8aR)-6-hydroxy-8,8a-dimethyl-1
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Cas Number:
1192042-49-1

Mol. Formula:
C16H24O3

M.W.:
264.36

28 activity values

Type:
Small molecule

AlogP:
2.85

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.47

DETAILS

ALA595785

Name:
Methyl 2-((2R,4aR)-4a,8-dimethyl-1,2,3,4,4a,5,6,7-
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Cas Number:
132342-55-3

Mol. Formula:
C16H24O2

M.W.:
248.37

12 activity values

Type:
Small molecule

AlogP:
4.02

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA603637

Name:
4-Amino-2-azepan-1-yl-6-phenyl-7H-pyrrolo[3,2-d]py
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Mol. Formula:
C18H19N5O2

M.W.:
337.38

20 activity values

Type:
Small molecule

AlogP:
2.27

Polar Surface Area:
98.18

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA593149

Name:
4-Amino-6-(4-ethylphenyl)-7H-pyrrolo[3,2-d]pyrimid
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Mol. Formula:
C14H12N4O2

M.W.:
268.28

Type:
Small molecule

AlogP:
1.45

Polar Surface Area:
94.94

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA604269

Name:
4-(benzylamino)-2-(methylthio)-7-oxo-6-phenyl-7H-p
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Mol. Formula:
C20H16N4O2S

M.W.:
376.44