Compounds

Type:
Small molecule

AlogP:
-4.89

Polar Surface Area:
353.36

HBA:
12

HBD:
11

#RO5 Violations:
3

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA2147229

Name:
(cis/trans)-(8S,11S,14S,17S,20S,23S)-N-((S)-1-amino-1-oxopropan-2-yl)-20-(2Show More⌵

Mol. Formula:
C42H73N13O15

M.W.:
1000.12

2 activity values

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2147228

Name:
(cis/trans)-(7S,12S,15S,20aS,23S,24aS)-N-((S)-1-amino-1-oxopropan-2-yl)-15-Show More⌵

Mol. Formula:
C34H55N11O9

M.W.:
761.88

Type:
Small molecule

AlogP:
-3.76

Polar Surface Area:
324.34

HBA:
11

HBD:
9

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA2147138

Name:
(Cis/Trans)-(3S,6S,9S,14S,17S,22aS)-N-((S)-1-amino-1-oxopropan-2-yl)-17-(2-Show More⌵

Mol. Formula:
C33H55N11O10

M.W.:
765.87

2 activity values

Type:
Small molecule

AlogP:
-5.53

Polar Surface Area:
353.36

HBA:
12

HBD:
11

#RO5 Violations:
3

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA2147137

Name:
(cis/trans)-(2S,5S,8S,11S,14S,19S)-N-((S)-1-amino-1-oxopropan-2-yl)-2-(2-amShow More⌵

Mol. Formula:
C32H55N11O11

M.W.:
769.86

Type:
Small molecule

AlogP:
-6.65

Polar Surface Area:
382.38

HBA:
13

HBD:
13

#RO5 Violations:
3

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA1808110

Name:
(6R,9S)-3-Oxo-alpha-ionol-beta-D-glucopyranoside

Mol. Formula:
C19H30O7

M.W.:
370.44

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.31

Polar Surface Area:
116.45

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA1808109

Name:
linalool-3-rutinoside

Mol. Formula:
C22H38O10

M.W.:
462.54

Type:
Small molecule

AlogP:
-0.65

Polar Surface Area:
158.30

HBA:
10

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA1808022

Name:
3,5-dihydroxyfuran-2(5H)-one

Mol. Formula:
C4H4O4

M.W.:
116.07

10 activity values

5 unique targets

Type:
Small molecule

AlogP:
-0.70

Polar Surface Area:
66.76

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA1808021

Name:
5,7,3'-trihydroxy-6-O-beta-D-glucopyranosylflavone

Mol. Formula:
C21H20O11

M.W.:
448.38

Type:
Small molecule

AlogP:
-0.24

Polar Surface Area:
190.28

HBA:
11

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA1808020

Name:
4'-(2-methoxy-4-(1,2,3-trihydroxypropyl)phenoxyluteolin

Mol. Formula:
C25H22O10

M.W.:
482.44

8 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.76

Polar Surface Area:
170.05

HBA:
10

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA1643107

Name:
3-[4-(2-Bromo-ethoxy)-phenyl]-7-methoxy-4H-chromen-4-one

Mol. Formula:
C18H15BrO4

M.W.:
375.22

Type:
Small molecule

AlogP:
4.24

Polar Surface Area:
48.67

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA1643106

Name:
3-(4-sec-Butoxy-phenyl)-7-methoxy-4H-chromen-4-one

Mol. Formula:
C20H20O4

M.W.:
324.38

Type:
Small molecule

AlogP:
4.50

Polar Surface Area:
48.67

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA562707

Name:
diethyl(1E,3Z)-3-(8-bromo-2-styryl-4H-benzofuro[3,2-d][1,3]oxazin-4-ylideneShow More⌵

Mol. Formula:
C31H26BrClNO5P

M.W.:
638.88

Type:
Small molecule

AlogP:
10.27

Polar Surface Area:
70.26

HBA:
6

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA550666

Name:
eriodictyol-6-C-beta-D-glucopyranoside

Mol. Formula:
C21H22O11

M.W.:
450.40

Type:
Small molecule

AlogP:
-0.27

Polar Surface Area:
197.37

HBA:
11

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA564567

Name:
(2E,4Z)-4-(8-bromo-2-styryl-4H-benzofuro[3,2-d][1,3]oxazin-4-ylidene)-1-morShow More⌵

Mol. Formula:
C26H21BrN2O4

M.W.:
505.37

Type:
Small molecule

AlogP:
5.72

Polar Surface Area:
64.27

HBA:
5

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA552215

Name:
kaempferol-6-C-beta-D-glucopyranoside

Mol. Formula:
C21H20O11

M.W.:
448.38

3 unique targets

Type:
Small molecule

AlogP:
-0.20

Polar Surface Area:
201.28

HBA:
11

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA550377

Name:
(Z)-2-(8-bromo-2-((E)-prop-1-enyl)-4H-benzofuro[3,2-d][1,3]oxazin-4-ylideneShow More⌵

Mol. Formula:
C15H10BrNO3

M.W.:
332.15

Type:
Small molecule

AlogP:
4.37

Polar Surface Area:
51.80

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA554936

Name:
(2E,4Z)-4-(8-bromo-2-styryl-4H-benzofuro[3,2-d][1,3]oxazin-4-ylidene)-N-(3,Show More⌵

Mol. Formula:
C32H27BrN2O5

M.W.:
599.48

Type:
Small molecule

AlogP:
7.24

Polar Surface Area:
82.29

HBA:
6

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA559607

Name:
3-C-beta-D-glucopyranoside-2,4,6-trihydroxymethylbenzoate

Mol. Formula:
C14H18O10

M.W.:
346.29