Compounds

Type:
Small molecule

AlogP:
3.05

Polar Surface Area:
53.11

HBA:
1

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4094873

Name:
4-(Adamantan-2-yl)piperidine

Mol. Formula:
C15H25N

M.W.:
219.37

10 activity values

Type:
Small molecule

AlogP:
3.06

Polar Surface Area:
12.03

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA4104405

Name:
4-(1-Adamantyl)piperidine

Cas Number:
933708-56-6

Mol. Formula:
C15H25N

M.W.:
219.37

16 activity values

Type:
Small molecule

AlogP:
3.20

Polar Surface Area:
12.03

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA4100170

Name:
4-[(Adamantan-2-yl)methyl]piperidine

Mol. Formula:
C16H27N

M.W.:
233.40

Type:
Small molecule

AlogP:
3.45

Polar Surface Area:
12.03

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA4092431

Name:
2-(Piperidin-4-ylmethyl)adamantan-2-ol Hydrochlori
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Mol. Formula:
C16H28ClNO

M.W.:
285.86

Type:
Small molecule

AlogP:
2.56

Polar Surface Area:
32.26

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.79

DETAILS

ALA4073320

Name:
4-[(Adamantan-2-ylidene)methyl]piperidine

Mol. Formula:
C16H25N

M.W.:
231.38

Type:
Small molecule

AlogP:
3.37

Polar Surface Area:
12.03

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4070224

Name:
4-[(Adamantan-2-yl)methyl]-N-methylpiperidine

Mol. Formula:
C17H29N

M.W.:
247.43

Type:
Small molecule

AlogP:
3.79

Polar Surface Area:
3.24

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA4061974

Name:
4-[(Adamantan-2-ylidene)methyl]piperidine-1-carbox
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Mol. Formula:
C17H27N3

M.W.:
273.42

10 activity values

Type:
Small molecule

AlogP:
2.97

Polar Surface Area:
53.11

HBA:
1

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.44

DETAILS

ALA4059787

Name:
2-(4-Piperidinyl)adamantan-2-ol

Mol. Formula:
C15H25NO

M.W.:
235.37

11 activity values

Type:
Small molecule

AlogP:
2.17

Polar Surface Area:
32.26

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.73

DETAILS

ALA4064734

Name:
4-(Adamantan-2-yl)-1-ethylpiperidine

Mol. Formula:
C17H29N

M.W.:
247.43

Type:
Small molecule

AlogP:
3.79

Polar Surface Area:
3.24

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA4074389

Name:
N-Amidyl-4-(1-adamantyl)piperidine

Mol. Formula:
C16H27N3

M.W.:
261.41

17 activity values

Type:
Small molecule

AlogP:
2.81

Polar Surface Area:
53.11

HBA:
1

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.56

DETAILS

ALA3770022

Name:
Adamantan-1-yl-(2-methyl-thiazol-4-ylmethyl)-amine

Mol. Formula:
C15H22N2S

M.W.:
262.42

Type:
Small molecule

AlogP:
3.51

Polar Surface Area:
24.92

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA3771231

Name:
N-[(2-phenyl-1,3-thiazol-4-yl)methyl]adamantan-1-a
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Mol. Formula:
C20H24N2S

M.W.:
324.49

Type:
Small molecule

AlogP:
4.87

Polar Surface Area:
24.92

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA3769922

Name:
N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}adam
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Mol. Formula:
C18H22N2S2

M.W.:
330.52

Type:
Small molecule

AlogP:
4.93

Polar Surface Area:
24.92

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA3769465

Name:
Adamantan-1-yl-(2-methyl-thiazol-5-ylmethyl)-amine

Mol. Formula:
C15H22N2S

M.W.:
262.42

Type:
Small molecule

AlogP:
3.51

Polar Surface Area:
24.92

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA3769745

Name:
Adamantan-1-yl-(2-tert-butyl-thiazol-5-ylmethyl)-a
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Mol. Formula:
C18H28N2S

M.W.:
304.50

Type:
Small molecule

AlogP:
4.50

Polar Surface Area:
24.92

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA3770117

Name:
N-{[2-(thiophen-2-yl)-1,3-thiazol-5-yl]methyl}adam
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Mol. Formula:
C18H22N2S2

M.W.:
330.52

Type:
Small molecule

AlogP:
4.93

Polar Surface Area:
24.92

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA3770389

Name:
N-{[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methy
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Mol. Formula:
C20H25N3O2

M.W.:
339.44

Type:
Small molecule

AlogP:
3.80

Polar Surface Area:
60.18

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA3770042

Name:
N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]adamantan
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Mol. Formula:
C19H23N3O

M.W.:
309.41

Type:
Small molecule

AlogP:
3.80

Polar Surface Area:
50.95

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.93

DETAILS

ALA3770733

Name:
N-{[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl
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Mol. Formula:
C17H21N3S2

M.W.:
331.51