Compounds

Type:
Small molecule

AlogP:
0.97

Polar Surface Area:
48.93

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA2289028

Name:
4-(4-Bromophenyl)-1,2-trimethylene-1,2,4-triazolid
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Mol. Formula:
C11H10BrN3OS

M.W.:
312.19

Type:
Small molecule

AlogP:
2.34

Polar Surface Area:
31.86

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA2289027

Name:
5-(4-Bromophenylimino)-3,4-trimethylene-1,3,4-thia
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Mol. Formula:
C11H10BrN3OS

M.W.:
312.19

Type:
Small molecule

AlogP:
2.11

Polar Surface Area:
39.29

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA2289026

Name:
N-(4-Bromophenyl)-3, 4, 5, 6-tetrahydrophthalimide

Cas Number:
39985-64-3

Mol. Formula:
C14H12BrNO2

M.W.:
306.16

Type:
Small molecule

AlogP:
3.19

Polar Surface Area:
37.38

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA2289025

Name:
(Z)-3-(4-bromophenylimino)hexahydro-1H-[1,3,4]thia
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Mol. Formula:
C13H14BrN3S2

M.W.:
356.31

Type:
Small molecule

AlogP:
4.26

Polar Surface Area:
22.22

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA2289024

Name:
(Z)-3-(4-bromophenylimino)hexahydro-1H-[1,3,4]thia
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Mol. Formula:
C13H14BrN3OS

M.W.:
340.25

Type:
Small molecule

AlogP:
2.89

Polar Surface Area:
39.29

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA2289023

Name:
2-(4-bromophenyl)-3-thioxohexahydro-[1,2,4]triazol
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Mol. Formula:
C13H14BrN3OS

M.W.:
340.25

Type:
Small molecule

AlogP:
3.12

Polar Surface Area:
31.86

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA2289022

Name:
2-(4-bromophenyl)tetrahydro-[1,2,4]triazolo[1,2-a]
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Mol. Formula:
C13H14BrN3O2

M.W.:
324.18

Type:
Small molecule

AlogP:
1.75

Polar Surface Area:
48.93

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA2289021

Name:
(Z)-3-(4-bromophenylimino)tetrahydro-[1,3,4]thiadi
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Mol. Formula:
C12H12BrN3OS

M.W.:
326.22

Type:
Small molecule

AlogP:
2.50

Polar Surface Area:
39.29

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA2288785

Name:
2-(4-bromophenyl)-3-thioxohexahydro-1H-[1,2,4]tria
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Cas Number:
58744-73-3

Mol. Formula:
C12H12BrN3OS

M.W.:
326.22

Type:
Small molecule

AlogP:
2.73

Polar Surface Area:
31.86

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA2288784

Name:
2-(4-bromophenyl)tetrahydro-1H-[1,2,4]triazolo[1,2
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Cas Number:
58744-08-4

Mol. Formula:
C12H12BrN3O2

M.W.:
310.15

Type:
Small molecule

AlogP:
1.36

Polar Surface Area:
48.93

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA2288783

Name:
5-(4-Bromophenylimino)-3,4-trimethylene-1,3,4-thia
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Mol. Formula:
C11H10BrN3S2

M.W.:
328.26

Type:
Small molecule

AlogP:
3.48

Polar Surface Area:
22.22

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA2287125

Name:
2-(4-bromophenyl)tetrahydro-[1,2,4]triazolo[1,2-a]
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Mol. Formula:
C13H14BrN3S2

M.W.:
356.31

6 activity values

Type:
Small molecule

AlogP:
4.49

Polar Surface Area:
14.79

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA2287124

Name:
2-(4-bromophenyl)dihydropyrazolo[1,2-a][1,2,4]tria
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Mol. Formula:
C11H10BrN3S2

M.W.:
328.26

6 activity values

Type:
Small molecule

AlogP:
3.71

Polar Surface Area:
14.79

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA2271070

Name:
1-benzyl-3-(hydroxy(8-methoxy-2,3-dihydrobenzo[b][
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Mol. Formula:
C22H25NO5

M.W.:
383.44

4 activity values

Type:
Small molecule

AlogP:
2.94

Polar Surface Area:
68.23

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA2271069

Name:
1-benzyl-3-(hydroxy(7-methoxy-2,3-dihydrobenzo[b][
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Mol. Formula:
C22H25NO5

M.W.:
383.44

4 activity values

Type:
Small molecule

AlogP:
2.94

Polar Surface Area:
68.23

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA2271068

Name:
3-((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)(hydroxy)m
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Mol. Formula:
C14H17NO4

M.W.:
263.29

Type:
Small molecule

AlogP:
1.02

Polar Surface Area:
67.79

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA2271067

Name:
1-allyl-3-((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)(h
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Mol. Formula:
C17H21NO4

M.W.:
303.36

Type:
Small molecule

AlogP:
1.92

Polar Surface Area:
59.00

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA2271066

Name:
3-((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)(hydroxy)m
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Mol. Formula:
C20H21NO4

M.W.:
339.39

Type:
Small molecule

AlogP:
2.93

Polar Surface Area:
59.00

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.93

DETAILS

ALA2271065

Name:
(E)-3-((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)(hydro
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Mol. Formula:
C22H23NO4

M.W.:
365.43