Compounds

Type:
Unknown

AlogP:
3.09

Polar Surface Area:
90.13

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4760913

Name:
4-(4-((quinolin-8-yloxy)methyl)-1H-1,2,3-triazol-1
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Mol. Formula:
C18H15N5O3S

M.W.:
381.42

Type:
Unknown

AlogP:
2.04

Polar Surface Area:
112.99

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA4759903

Name:
8-((1-(4-fluorophenyl)-1H-1,2,3-triazol-4-yl)metho
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Mol. Formula:
C18H13FN4O

M.W.:
320.33

Type:
Unknown

AlogP:
3.53

Polar Surface Area:
52.83

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA4756135

Name:
8-((1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl)methox
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Mol. Formula:
C18H13N5O3

M.W.:
347.33

Type:
Unknown

AlogP:
3.30

Polar Surface Area:
95.97

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA4752885

Name:
8-((1-p-tolyl-1H-1,2,3-triazol-4-yl)methoxy)quinol
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Mol. Formula:
C19H16N4O

M.W.:
316.36

Type:
Unknown

AlogP:
3.70

Polar Surface Area:
52.83

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA4792778

Name:
8-((1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl)meth
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Mol. Formula:
C19H16N4O2

M.W.:
332.36

Type:
Unknown

AlogP:
3.40

Polar Surface Area:
62.06

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA5281740

Name:
6-acetyl-7-methyl-N-phenylpyrazolo[1,5-a]pyrimidin
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Mol. Formula:
C16H14N4O2

M.W.:
294.31

Type:
---

AlogP:
2.49

Polar Surface Area:
76.36

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA5277741

Name:
N-phenyl-7-(pyridin-2-yl)pyrazolo[1,5-a]pyrimidine
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Mol. Formula:
C18H13N5O

M.W.:
315.34

Type:
---

AlogP:
3.04

Polar Surface Area:
72.18

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA4740115

Name:
8-((1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl)metho
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Mol. Formula:
C18H13ClN4O

M.W.:
336.78

Type:
Unknown

AlogP:
4.05

Polar Surface Area:
52.83

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA5282985

Name:
N-(7-methyl-2,5-dioxo-2H,5H-pyrano[3,2-c]chromen-3
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Mol. Formula:
C15H12O4

M.W.:
256.26

Type:
---

AlogP:
2.77

Polar Surface Area:
60.42

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA4755657

Name:
8-((1-phenyl-1H-1,2,3-triazol-4-yl)methoxy)quinoli
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Mol. Formula:
C18H14N4O

M.W.:
302.34

Type:
Unknown

AlogP:
3.39

Polar Surface Area:
52.83

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA5272239

Name:
N-phenyl-5-(pyridin-2-yl)pyrazolo[1,5-a]pyrimidine
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Mol. Formula:
C18H13N5O

M.W.:
315.34

Type:
---

AlogP:
3.04

Polar Surface Area:
72.18

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA5209154

Name:
1-((1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethy
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Mol. Formula:
C20H25N5O5

M.W.:
415.45

Type:
---

AlogP:
-0.26

Polar Surface Area:
127.56

HBA:
10

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA5208543

Name:
7,7-Dimethyl-1-((2S,3S)-2,3,4-trihydroxybutyl)-6,7
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Mol. Formula:
C17H22N2O5

M.W.:
334.37

Type:
---

AlogP:
-0.44

Polar Surface Area:
104.69

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA5208428

Name:
1-(3-hydroxypropyl)-7,7-dimethyl-6,7-dihydro-1H,5H
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Cas Number:
1644387-48-3

Mol. Formula:
C16H20N2O3

M.W.:
288.35

12 activity values

3 unique targets

Type:
---

AlogP:
1.23

Polar Surface Area:
64.23

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA5208161

Name:
1-(2,3-dihydroxypropyl)-7,7-dimethyl-6,7-dihydro-1
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Mol. Formula:
C16H20N2O4

M.W.:
304.35

Type:
---

AlogP:
0.20

Polar Surface Area:
84.46

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA5208145

Name:
7,7-Dimethyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-1H
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Mol. Formula:
C19H19N3O2

M.W.:
321.38

Type:
---

AlogP:
2.29

Polar Surface Area:
56.89

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA5207203

Name:
7,7,8,9-tetramethyl-2-(((2S,3R,4R)-2,3,4,5-tetrahy
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Mol. Formula:
C20H28N2O6

M.W.:
392.45

Type:
---

AlogP:
0.15

Polar Surface Area:
125.04

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA5206294

Name:
7,7-Dimethyl-1-pentyl-6,7-dihydro-1H,5H-pyrido[1,2
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Mol. Formula:
C18H24N2O2

M.W.:
300.40

Type:
---

AlogP:
3.03

Polar Surface Area:
44.00

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA5206061

Name:
Ethyl 2-(4-((7,7-dimethyl-1,3-dioxo-6,7-dihydro-1H
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Mol. Formula:
C20H23N5O4

M.W.:
397.44