Compounds

Type:
Small molecule

AlogP:
3.48

Polar Surface Area:
64.99

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA3084739

Name:
cis-Adamantane-2-spiro-3'-6'-carboxymethyl-1',2',4
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Mol. Formula:
C18H26O5

M.W.:
322.40

Type:
Small molecule

AlogP:
3.48

Polar Surface Area:
64.99

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA1830041

Name:
Adamantane-2-spiro-3'-9'-(4'-carboxyphenyl)-1',2',
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Mol. Formula:
C23H28O6

M.W.:
400.47

Type:
Small molecule

AlogP:
4.80

Polar Surface Area:
74.22

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA1830040

Name:
trans-Adamantane-2-spiro-3'-9'-(4'-carboxyphenyl)-
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Mol. Formula:
C24H30O5

M.W.:
398.50

5 activity values

Type:
Small molecule

AlogP:
4.91

Polar Surface Area:
64.99

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA1830039

Name:
4-{dispiro[adamantane-2,2'-[1,3,5]trioxolane-4',1'
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Mol. Formula:
C23H28O5

M.W.:
384.47

4 activity values

Type:
Small molecule

AlogP:
4.87

Polar Surface Area:
64.99

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA1830038

Name:
trans-3-Carboxy-7,8,15-trioxadispiro[5.2.5.2]hexad
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Mol. Formula:
C14H22O5

M.W.:
270.32

4 activity values

Type:
Small molecule

AlogP:
2.64

Polar Surface Area:
64.99

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA1830037

Name:
cis-3-Carboxy-7,14,15-trioxadispiro[5.1.5.2]pentad
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Mol. Formula:
C13H20O5

M.W.:
256.30

Type:
Small molecule

AlogP:
2.60

Polar Surface Area:
64.99

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA1830036

Name:
2-{7,8,15,16-tetraoxadispiro[5.2.5^{9}.2^{6}]hexad
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Cas Number:
923267-21-4

Mol. Formula:
C14H22O6

M.W.:
286.32

Type:
Small molecule

AlogP:
2.92

Polar Surface Area:
74.22

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA1830035

Name:
trans-3-Carboxymethyl-7,8,15-trioxadispiro[5.2.5.2
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Mol. Formula:
C15H24O5

M.W.:
284.35

Type:
Small molecule

AlogP:
3.03

Polar Surface Area:
64.99

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA1830034

Name:
Adamantane-2-spiro-3'-9'-carboxy-1',2',4',5'-tetra
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Mol. Formula:
C17H24O6

M.W.:
324.37

11 activity values

7 unique targets

Type:
Small molecule

AlogP:
3.02

Polar Surface Area:
74.22

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA1830033

Name:
trans-Adamantane-2-spiro-3'-9'-carboxy-1',2',4'-tr
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Mol. Formula:
C18H26O5

M.W.:
322.40

Type:
Small molecule

AlogP:
3.13

Polar Surface Area:
64.99

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA1830031

Name:
Adamantane-2-spiro-3'-9'-carboxymethyl-1',2',5'-tr
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Mol. Formula:
C19H28O5

M.W.:
336.43

Type:
Small molecule

AlogP:
3.52

Polar Surface Area:
64.99

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA1830030

Name:
2-{dispiro[adamantane-2,2'-[1,3,4,6]tetraoxane-5',
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Cas Number:
923267-23-6

Mol. Formula:
C18H26O6

M.W.:
338.40

6 activity values

Type:
Small molecule

AlogP:
3.41

Polar Surface Area:
74.22

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA1830029

Name:
trans-Adamantane-2-spiro-3'-9'-carboxymethyl-1',2'
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Mol. Formula:
C19H28O5

M.W.:
336.43

5 activity values

Type:
Small molecule

AlogP:
3.52

Polar Surface Area:
64.99

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA1830028

Name:
2-[(4's,4''s)-dispiro[adamantane-2,2'-[1,3,5]triox
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Mol. Formula:
C18H26O5

M.W.:
322.40

Type:
Small molecule

AlogP:
3.48

Polar Surface Area:
64.99

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA1097076

Name:
Adamantane-2-spiro-2'-8'-carboxymethyl-1',4'-dioxa
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Mol. Formula:
C19H28O4

M.W.:
320.43

Type:
Small molecule

AlogP:
3.59

Polar Surface Area:
55.76

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA1098011

Name:
Adamantane-2-spiro-3'-8'-carboxymethyl-1',2'-dioxa
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Mol. Formula:
C19H28O4

M.W.:
320.43

Type:
Small molecule

AlogP:
3.94

Polar Surface Area:
55.76

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA1096763

Name:
cis-6,6-Difluoroadamantane-2-spiro-3'-8'-carboxyme
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Mol. Formula:
C18H24F2O5

M.W.:
358.38

Type:
Small molecule

AlogP:
3.72

Polar Surface Area:
64.99

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA1096762

Name:
cis-6-Fluoroadamantane-2-spiro-3'-8'-carboxymethyl
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Mol. Formula:
C18H25FO5

M.W.:
340.39