Compounds

ALA5267587

Name:
4-bromobenzyl (4R,4aS,6aR,9S,11aR,11bS)-4,9,11b-trimethyl-8-oxotetradecahydShow More⌵

Mol. Formula:
C27H35BrO3

M.W.:
487.48

Type:
---

AlogP:
6.86

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA5267531

Name:
((((((4-bromo-2-(trifluoromethoxy)phenyl)sulfonyl)azanediyl)bis(methylene))Show More⌵

Mol. Formula:
C25H19BrF7NO11P2S

M.W.:
816.33

Type:
---

AlogP:
5.65

Polar Surface Area:
195.81

HBA:
7

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA5267081

Name:
5-bromopentyl (4R,4aS,6aR,9S,11aR,11bS)-4,9,11b-trimethyl-8-oxotetradecahydShow More⌵

Mol. Formula:
C25H39BrO3

M.W.:
467.49

Type:
---

AlogP:
6.47

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA5266547

Name:
4-bromobutyl (4R,4aS,6aR,9S,11aR,11bS)-4,9,11b-trimethyl-8-oxotetradecahydrShow More⌵

Mol. Formula:
C24H37BrO3

M.W.:
453.46

Type:
---

AlogP:
6.08

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA5266431

Name:
4,4'-((sulfonylbis(4,1-phenylene))bis(oxy))bis(3-nitro-1-((trifluoromethyl)Show More⌵

Mol. Formula:
C26H14F6N2O12S3

M.W.:
756.59

Type:
---

AlogP:
6.51

Polar Surface Area:
207.16

HBA:
12

HBD:
---

#RO5 Violations:
3

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA5266281

Name:
3,4-dibromo-5-(2,3,4-tribromo-5-hydroxybenzyl)benzene-1,2-diol

Mol. Formula:
C13H7Br5O3

M.W.:
610.72

Type:
---

AlogP:
6.21

Polar Surface Area:
60.69

HBA:
3

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA5265859

Name:
5-(2-hydroxy-4-(1H-pyrrol-2-yl)phenyl)-1,2,5-thiadiazolidin-3-one 1,1-dioxiShow More⌵

Mol. Formula:
C12H11N3O4S

M.W.:
293.30

Type:
---

AlogP:
0.57

Polar Surface Area:
102.50

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA5220958

Name:
Rubiadin-3-O-beta-primeveroside

Mol. Formula:
C26H28O13

M.W.:
548.50

1 activity values

1 unique targets

Type:
---

AlogP:
-1.88

Polar Surface Area:
212.67

HBA:
13

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA5220938

Name:
lucidin-3-O-beta-glucoside

Mol. Formula:
C21H20O10

M.W.:
432.38

1 activity values

1 unique targets

Type:
---

AlogP:
-1.16

Polar Surface Area:
173.98

HBA:
10

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA5220608

Name:
1,3-Dihydroxy-2-hydroxymethyl-6-methoxy-9,10-anthraquinone-3-O-beta-D-primeShow More⌵

Mol. Formula:
C27H30O15

M.W.:
594.52

4 activity values

3 unique targets

Type:
---

AlogP:
-2.69

Polar Surface Area:
242.13

HBA:
15

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA5220593

Name:
Lucidin 11-O-beta-D-Glucoside

Mol. Formula:
C21H20O10

M.W.:
432.38

6 activity values

3 unique targets

Type:
---

AlogP:
-0.81

Polar Surface Area:
173.98

HBA:
10

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA5220392

Name:
1,3,5,6-Tetrahydroxy-2-methyl-9,10-anthraquinone-3-O-beta-D-primeveroside

Mol. Formula:
C26H28O15

M.W.:
580.50

6 activity values

3 unique targets

Type:
---

AlogP:
-2.47

Polar Surface Area:
253.13

HBA:
15

HBD:
9

#RO5 Violations:
3

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA5220139

Name:
1,3-Dihydroxy-2-methyl-6-methoxy-9,10-anthraquinone-3-O-beta-primeveroside

Mol. Formula:
C27H30O14

M.W.:
578.52

1 activity values

1 unique targets

Type:
---

AlogP:
-1.87

Polar Surface Area:
221.90

HBA:
14

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA5219988

Name:
1,3-Dihydroxy-2-hydroxymethyl-6-methoxy-9,10-anthraquinone-11-O-beta-D-primShow More⌵

Mol. Formula:
C27H30O15

M.W.:
594.52

1 activity values

1 unique targets

Type:
---

AlogP:
-2.34

Polar Surface Area:
242.13

HBA:
15

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA5282419

Name:
(S)-2-(4-(5-methyl-1-(4-octylphenyl)-1H-pyrrol-2-yl)phenoxy)-3-phenylpropanShow More⌵

Mol. Formula:
C34H39NO3

M.W.:
509.69

Type:
---

AlogP:
8.43

Polar Surface Area:
51.46

HBA:
3

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA5281667

Name:
(5S,7S,8S)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronShow More⌵

Mol. Formula:
C20H30O2

M.W.:
302.46

Type:
---

AlogP:
5.03

Polar Surface Area:
40.46

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA5281085

Name:
3,3'-((2-(4-carboxyphenyl)-1H-imidazole-4,5-diyl)bis(4,1-phenylene))diacrylShow More⌵

Mol. Formula:
C28H20N2O6

M.W.:
480.48

Type:
---

AlogP:
5.30

Polar Surface Area:
140.58

HBA:
4

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA5279725

Name:
(S)-4-(((R)-1-amino-3-(4-(difluoro(phosphono)methyl)phenyl)-1-oxopropan-2-yShow More⌵

Mol. Formula:
C23H25F4N3O11P2

M.W.:
657.40

Type:
---

AlogP:
0.86

Polar Surface Area:
253.65

HBA:
6

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA5279220

Name:
ethyl (4R,4aS,6aR,9S,11aR,11bS,E)-8-(methoxyimino)-4,9,11b-trimethyltetradeShow More⌵

Mol. Formula:
C23H37NO3

M.W.:
375.55

Type:
---

AlogP:
5.35

Polar Surface Area:
47.89

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA5278790

Name:
2-(carboxyformamido)-6-(((1,1-dioxidobenzo[d]isothiazol-3-yl)oxy)methyl)-6,Show More⌵

Mol. Formula:
C18H14N2O9S2

M.W.:
466.45

Type:
---

AlogP:
1.08

Polar Surface Area:
168.66

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.56

DETAILS