Compounds

Type:
Small molecule

AlogP:
2.16

Polar Surface Area:
26.02

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.57

DETAILS

ALA3736187

Name:
(1S,2S,4R)-bicyclo[2.2.1]heptan-2-amine

Cas Number:
84235-33-6

Mol. Formula:
C7H13N

M.W.:
111.19

Type:
Small molecule

AlogP:
1.13

Polar Surface Area:
26.02

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.50

DETAILS

ALA3736429

Name:
2-aminonorbornane hydrochloride

Cas Number:
65481-69-8

Mol. Formula:
C7H14ClN

M.W.:
147.65

Type:
Small molecule

AlogP:
1.13

Polar Surface Area:
26.02

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.50

DETAILS

ALA3735062

Name:
(1R,2R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-a
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Mol. Formula:
C11H22ClN

M.W.:
203.76

Type:
Small molecule

AlogP:
2.41

Polar Surface Area:
26.02

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.64

DETAILS

ALA3735464

Name:
(R)-1-((1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]hep
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Mol. Formula:
C12H24ClN

M.W.:
217.78

7 activity values

Type:
Small molecule

AlogP:
2.80

Polar Surface Area:
26.02

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.66

DETAILS

ALA3735923

Name:
((1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-
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Mol. Formula:
C11H22ClN

M.W.:
203.76

Type:
Small molecule

AlogP:
2.41

Polar Surface Area:
26.02

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.64

DETAILS

ALA3734805

Name:
(S)-1-((1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]
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Mol. Formula:
C12H24ClN

M.W.:
217.78

Type:
Small molecule

AlogP:
2.65

Polar Surface Area:
26.02

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.66

DETAILS

ALA3735800

Name:
((1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan
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Cas Number:
58096-22-3

Mol. Formula:
C11H22ClN

M.W.:
203.76

Type:
Small molecule

AlogP:
2.26

Polar Surface Area:
26.02

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.64

DETAILS

ALA4647754

Name:
5-Chloro-3-methyl-N-(3-oxo-1-thia-4-azaspiro[4.5]d
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Mol. Formula:
C18H20ClN3O2S

M.W.:
377.90

Type:
Unknown

AlogP:
4.01

Polar Surface Area:
65.20

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA4645759

Name:
5-Chloro-N-(8-ethyl-3-oxo-1-thia-4-azaspiro[4.5]de
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Mol. Formula:
C20H24ClN3O2S

M.W.:
405.95

Type:
Unknown

AlogP:
4.65

Polar Surface Area:
65.20

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA4644513

Name:
5-Chloro-3-methyl-N-(8-phenyl-3-oxo-1-thia-4-azasp
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Mol. Formula:
C24H24ClN3O2S

M.W.:
454.00

Type:
Unknown

AlogP:
5.40

Polar Surface Area:
65.20

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA4644053

Name:
5-Chloro-3-methyl-N-(8-propyl-3-oxo-1-thia-4-azasp
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Mol. Formula:
C21H26ClN3O2S

M.W.:
419.98

Type:
Unknown

AlogP:
5.04

Polar Surface Area:
65.20

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA4642582

Name:
5-Chloro-3-methyl-N-(3-oxo-1-thia-4-azaspiro[4.4]n
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Mol. Formula:
C17H18ClN3O2S

M.W.:
363.87

Type:
Unknown

AlogP:
3.62

Polar Surface Area:
65.20

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA4641059

Name:
5-Chloro-3-methyl-N-(8-methyl-3-oxo-1-thia-4-azasp
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Mol. Formula:
C19H22ClN3O2S

M.W.:
391.92

Type:
Unknown

AlogP:
4.26

Polar Surface Area:
65.20

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA4640748

Name:
N-(8-tert-butyl-3-oxo-1-thia-4-azaspiro[4.5]decan-
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Mol. Formula:
C22H28ClN3O2S

M.W.:
434.01

Type:
Unknown

AlogP:
5.28

Polar Surface Area:
65.20

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4640341

Name:
5-Chloro-3-methyl-N-(2-methyl-8-propyl-3-oxo-1-thi
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Mol. Formula:
C22H28ClN3O2S

M.W.:
434.01

Type:
Unknown

AlogP:
5.43

Polar Surface Area:
65.20

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4639959

Name:
5-Chloro-3-methyl-N-(7-methyl-3-oxo-1-thia-4-azasp
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Mol. Formula:
C19H22ClN3O2S

M.W.:
391.92

Type:
Unknown

AlogP:
4.26

Polar Surface Area:
65.20

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA4639120

Name:
5-Chloro-3-methyl-N-(2,7,7,9-tetramethyl-3-oxo-1-t
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Mol. Formula:
C22H28ClN3O2S

M.W.:
434.01

Type:
Unknown

AlogP:
5.28

Polar Surface Area:
65.20

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4638697

Name:
5-Chloro-3-methyl-N-(7,7,9-trimethyl-3-oxo-1-thia-
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Mol. Formula:
C21H26ClN3O2S

M.W.:
419.98

Type:
Unknown

AlogP:
4.89

Polar Surface Area:
65.20

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA4636638

Name:
N-(2-methyl-8-tert-butyl-3-oxo-1-thia-4-azaspiro[4
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Mol. Formula:
C23H30ClN3O2S

M.W.:
448.03