Compounds

Type:
Unknown

AlogP:
3.54

Polar Surface Area:
23.55

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA4789809

Name:
1-(4-(4-Aminophenyl)piperazin-1-yl)-4-(thiophen-2-
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Mol. Formula:
C18H23N3OS

M.W.:
329.47

Type:
Unknown

AlogP:
3.00

Polar Surface Area:
49.57

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA4551041

Name:
(4-(4-((2,4-dinitrophenoxy)methyl)-3-nitrophenoxy)
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Mol. Formula:
C35H31N3O8P+

M.W.:
652.62

Type:
Unknown

AlogP:
7.14

Polar Surface Area:
147.88

HBA:
8

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA4777627

Name:
4-(1H-Pyrazol-4-yl)-1-(4-(4-(trifluoromethyl)pheny
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Mol. Formula:
C18H21F3N4O

M.W.:
366.39

Type:
Unknown

AlogP:
3.10

Polar Surface Area:
52.23

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA4777479

Name:
Thiophen-2-yl(4-(4-(trifluoromethyl)phenyl)piperaz
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Mol. Formula:
C16H15F3N2OS

M.W.:
340.37

Type:
Unknown

AlogP:
3.73

Polar Surface Area:
23.55

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA4777176

Name:
4''-hydroxyisoflavone-7-O-(6"-O-E-caffeoyl-beta-D-
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Mol. Formula:
C30H26O12

M.W.:
578.53

6 activity values

3 unique targets

Type:
Unknown

AlogP:
2.02

Polar Surface Area:
196.35

HBA:
12

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA4776785

Name:
1-(4-(6-Chloro-5-(trifluoromethyl)pyridin-2-yl)pip
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Mol. Formula:
C18H19ClF3N3OS

M.W.:
417.88

Type:
Unknown

AlogP:
4.49

Polar Surface Area:
36.44

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4776493

Name:
1-(4-Methylpiperazin-1-yl)-4-(thiophen-2-yl)butan-
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Mol. Formula:
C13H20N2OS

M.W.:
252.38

Type:
Unknown

AlogP:
1.84

Polar Surface Area:
23.55

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA4776266

Name:
1-(4-Phenylpiperazin-1-yl)-4-(thiophen-2-yl)butan-
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Mol. Formula:
C18H22N2OS

M.W.:
314.45

Type:
Unknown

AlogP:
3.42

Polar Surface Area:
23.55

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA4765046

Name:
Pseudobaptigenin-7-O-glucoside

Cas Number:
63347-43-3

Mol. Formula:
C22H20O10

M.W.:
444.39

Type:
Unknown

AlogP:
0.37

Polar Surface Area:
148.05

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA5205942

Name:
2-chloro-4-(4-(trifluoromethyl)styryl)phenol

Mol. Formula:
C15H10ClF3O

M.W.:
298.69

Type:
---

AlogP:
5.23

Polar Surface Area:
20.23

HBA:
1

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA5185451

Name:
2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazoline-5
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Mol. Formula:
C13H10N6O

M.W.:
266.26

Type:
---

AlogP:
1.70

Polar Surface Area:
108.26

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4754516

Name:
3',4'-dihydroxyisoflavone-7-O-(6"-O-E-feruloyl-bet
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Mol. Formula:
C31H28O13

M.W.:
608.55

6 activity values

3 unique targets

Type:
Unknown

AlogP:
2.03

Polar Surface Area:
205.58

HBA:
13

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA4795947

Name:
3-(Thiophen-2-ylthio)-1-(4-(4-(trifluoromethyl)phe
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Mol. Formula:
C18H19F3N2OS2

M.W.:
400.49

Type:
Unknown

AlogP:
4.60

Polar Surface Area:
23.55

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA4795531

Name:
3-(Thiophen-2-yl)-1-(4-(4-(trifluoromethyl)phenyl)
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Mol. Formula:
C18H19F3N2OS

M.W.:
368.42

Type:
Unknown

AlogP:
4.05

Polar Surface Area:
23.55

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA4794136

Name:
1-(Thiophen-2-yl)-4-(4-(4-(trifluoromethyl)phenyl)
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Mol. Formula:
C19H19F3N2O2S

M.W.:
396.43

Type:
Unknown

AlogP:
4.08

Polar Surface Area:
40.62

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA4793848

Name:
9-Oxo-9-(4-(4-(trifluoromethyl)phenyl)piperazin-1-
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Mol. Formula:
C20H27F3N2O3

M.W.:
400.44

Type:
Unknown

AlogP:
4.17

Polar Surface Area:
60.85

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA4793504

Name:
5-(Thiophen-2-yl)-1-(4-(4-(trifluoromethyl)phenyl)
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Mol. Formula:
C20H23F3N2OS

M.W.:
396.48

Type:
Unknown

AlogP:
4.83

Polar Surface Area:
23.55

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4793247

Name:
2-(Thiophen-2-yl)-1-(4-(4-(trifluoromethyl)phenyl)
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Mol. Formula:
C17H17F3N2OS

M.W.:
354.40

Type:
Unknown

AlogP:
3.66

Polar Surface Area:
23.55

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA4792988

Name:
1-(4-(4-(Trifluoromethyl)phenyl)piperazin-1-yl)eth
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Mol. Formula:
C13H15F3N2O

M.W.:
272.27