Compounds

Type:
Unknown

AlogP:
2.80

Polar Surface Area:
50.41

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4581303

Name:
1-(4-((3-(3,5-Dichlorophenyl)isoxazol-5-yl)methoxy)phenyl)-3-phenylprop-2-eShow More⌵

Mol. Formula:
C25H17Cl2NO3

M.W.:
450.32

Type:
Unknown

AlogP:
7.12

Polar Surface Area:
52.33

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA4567344

Name:
1-(4-((3-(3-Trifluoromethoxyphenyl)isoxazol-5-yl)methoxy)phenyl)-3-phenylprShow More⌵

Mol. Formula:
C26H18F3NO4

M.W.:
465.43

Type:
Unknown

AlogP:
6.72

Polar Surface Area:
61.56

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA4540846

Name:
2-(1-phenylbutylidene)hydrazinecarbothioamide

Mol. Formula:
C11H15N3S

M.W.:
221.33

Type:
Unknown

AlogP:
2.02

Polar Surface Area:
50.41

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA4475422

Name:
1-(4-((3-(3,4-Difluorophenyl)isoxazol-5-yl)methoxy)phenyl)-3-phenylprop-2-eShow More⌵

Mol. Formula:
C25H17F2NO3

M.W.:
417.41

4 activity values

Type:
Unknown

AlogP:
6.09

Polar Surface Area:
52.33

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA4473153

Name:
1-(4-((3-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)isoxazol-5-yl)methoxy)phenyl)Show More⌵

Mol. Formula:
C27H21NO5

M.W.:
439.47

4 activity values

Type:
Unknown

AlogP:
5.59

Polar Surface Area:
70.79

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA4472027

Name:
2-(1-phenyldodecylidene)hydrazinecarbothioamide

Mol. Formula:
C19H31N3S

M.W.:
333.55

Type:
Unknown

AlogP:
5.14

Polar Surface Area:
50.41

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA4466784

Name:
1-(4-((3-(3-Fluorophenyl)isoxazol-5-yl)methoxy)phenyl)-3-phenylprop-2-en-1-Show More⌵

Mol. Formula:
C25H18FNO3

M.W.:
399.42

4 activity values

Type:
Unknown

AlogP:
5.96

Polar Surface Area:
52.33

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA4465047

Name:
1-(4-((3-(3,4-Dichlorophenyl)isoxazol-5-yl)methoxy)phenyl)-3-phenylprop-2-eShow More⌵

Mol. Formula:
C25H17Cl2NO3

M.W.:
450.32

Type:
Unknown

AlogP:
7.12

Polar Surface Area:
52.33

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA4464052

Name:
1-(4-((3-(4-Chloro-3-Fluoropheny)isoxazol-5-yl)methoxy)phenyl)-3-phenylpropShow More⌵

Mol. Formula:
C25H17ClFNO3

M.W.:
433.87

Type:
Unknown

AlogP:
6.61

Polar Surface Area:
52.33

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA4462424

Name:
Triangularin; 2',6'-dihydroxy-4'-methoxy-3'-methylchalcone

Mol. Formula:
C17H16O4

M.W.:
284.31

20 activity values

Type:
Unknown

AlogP:
3.31

Polar Surface Area:
66.76

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4445400

Name:
2,4,3'-trihydroxydihydrostilbene

Mol. Formula:
C14H12O3

M.W.:
228.25

Type:
Unknown

AlogP:
2.97

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA4440593

Name:
2-(1-phenylheptylidene)hydrazinecarbothioamide

Mol. Formula:
C14H21N3S

M.W.:
263.41

Type:
Unknown

AlogP:
3.19

Polar Surface Area:
50.41

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA4435353

Name:
2-(3-methyl-1-phenylbutylidene)hydrazinecarbothioamide

Mol. Formula:
C12H17N3S

M.W.:
235.36

Type:
Unknown

AlogP:
2.27

Polar Surface Area:
50.41

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA4246398

Name:
1,3-Dicaffeoylquinic acid

Mol. Formula:
C25H24O12

M.W.:
516.46

5 activity values

Type:
Small molecule

AlogP:
1.03

Polar Surface Area:
211.28

HBA:
11

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA4244597

Name:
4,5-Dicaffeoylquinic acid

Mol. Formula:
C25H24O12

M.W.:
516.46

16 activity values

4 unique targets

Type:
Small molecule

AlogP:
1.03

Polar Surface Area:
211.28

HBA:
11

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA4240467

Name:
1,4-Dicaffeoylquinic acid

Mol. Formula:
C25H24O12

M.W.:
516.46

5 activity values

Type:
Small molecule

AlogP:
1.03

Polar Surface Area:
211.28

HBA:
11

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA4086260

Name:
5,7-dihydroxy-3-(thiophen-3-yl)-2H-chromen-2-one

Mol. Formula:
C13H8O4S

M.W.:
260.27

5 activity values