Compounds

ALA382243

Name:
trimethyl({20-[(trimethylazaniumyl)methyl]-3,13-diazapentacyclo[11.7.0.0^{3Show More⌵

Mol. Formula:
C26H34I2N4

M.W.:
656.39

57 activity values

9 unique targets

Type:
Small molecule

AlogP:
4.42

Polar Surface Area:
9.86

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA138634

Name:
(2,3-Dihydroxy-benzyl)-trimethyl-ammonium bromide

Mol. Formula:
C10H16BrNO2

M.W.:
262.15

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.30

Polar Surface Area:
40.46

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.53

DETAILS

ALA136284

Name:
N,N'-(2,3-dihydroxylbenzyl)-N,N,N',N'-tetramethyl-1,6-hexanediamine dibromiShow More⌵

Mol. Formula:
C24H38Br2N2O4

M.W.:
578.39

5 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.92

Polar Surface Area:
80.92

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA138569

Name:
N,N'-(2,3-dihydroxylbenzyl)-N,N,N',N'-tetramethyl-1,10-decanediamine dibromShow More⌵

Mol. Formula:
C28H46Br2N2O4

M.W.:
634.49

5 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.48

Polar Surface Area:
80.92

HBA:
4

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

Hexamethonium bromide

Name:
(1,6-trimethyl ammonium)hexane; dibromide

Mol. Formula:
C12H30Br2N2

M.W.:
362.19

23 activity values

18 unique targets

Type:
Small molecule

AlogP:
1.96

Polar Surface Area:
0.00

HBA:
---

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA54145

Name:
4-isopropenyl-12-methyl-7-methyloxycarbonyl-17-oxo-(2S,4S,12R,14R)-11,16,18Show More⌵

Mol. Formula:
C23H26O9

M.W.:
446.45

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.42

Polar Surface Area:
117.10

HBA:
9

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA298801

Name:
4-isopropenyl-7,12-dimethyl-2-methylcarbonyloxy-17-oxo-(2S,4R,5R,12R,14R)-1Show More⌵

Mol. Formula:
C24H28O9

M.W.:
460.48

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.00

Polar Surface Area:
117.10

HBA:
9

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA301578

Name:
12-isopropenyl-4,15-dimethyl-10-methylcarbonyloxy-8-oxo-(6R,10S,13R)-3,7,17Show More⌵

Mol. Formula:
C24H28O8

M.W.:
444.48

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.79

Polar Surface Area:
104.57

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA298966

Name:
methyl 2-[7,12-dimethyl-2,5-di (methylcarbonyloxy)-18-oxo-(2S,4R,5R,12R,14RShow More⌵

Mol. Formula:
C25H28O10

M.W.:
488.49

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.94

Polar Surface Area:
130.87

HBA:
10

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA300390

Name:
methyl 4-isopropenyl-12-methyl-18-oxo-(4S,12R,14R)-11,19,20-trioxapentacyclShow More⌵

Mol. Formula:
C21H24O6

M.W.:
372.42

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.67

Polar Surface Area:
78.27

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA300903

Name:
4,15-dimethyl-10-methylcarbonyloxy-12-(2-methyl-2-oxiranyl)-8-oxo-(6R,10S,1Show More⌵

Mol. Formula:
C24H28O9

M.W.:
460.48

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.00

Polar Surface Area:
117.10

HBA:
9

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA299395

Name:
17-hydroxy-4-(1-hydroxymethylvinyl)-7,12-dimethyl-2-methylcarbonyloxy-(2S,4Show More⌵

Mol. Formula:
C24H30O10

M.W.:
478.49

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.77

Polar Surface Area:
140.49

HBA:
10

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA50134

Name:
15-formyl-12-isopropenyl-4-methyl-8-oxo-(6R,10S)-3,7,17-trioxatetracyclo[12Show More⌵

Mol. Formula:
C22H24O7

M.W.:
400.43

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.23

Polar Surface Area:
95.34

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA299534

Name:
methyl 2-[7,12-dimethyl-2,5-di (methylcarbonyloxy)-17-oxo-(2S,4R,5R,12R,14RShow More⌵

Mol. Formula:
C25H28O11

M.W.:
504.49

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.16

Polar Surface Area:
143.40

HBA:
11

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA298795

Name:
2-hydroxy-4-(1-hydroxymethylvinyl)-7,12-dimethyl-17-oxo-(2S,4R,5R,14R)-11,1Show More⌵

Mol. Formula:
C22H26O9

M.W.:
434.44

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.40

Polar Surface Area:
131.26

HBA:
9

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA430757

Name:
5-hydroxy-4-(1-hydroxymethylvinyl)-7,12-dimethyl-17-oxo-(2S,4R,5R,12R,14R)-Show More⌵

Mol. Formula:
C22H26O9

M.W.:
434.44

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.40

Polar Surface Area:
131.26

HBA:
9

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA54305

Name:
2,17-dihydroxy-4-(1-hydroxymethylvinyl)-7,12-dimethyl-(2S,4R,5R,12R,14R)-11Show More⌵

Mol. Formula:
C22H28O9

M.W.:
436.46

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.20

Polar Surface Area:
134.42

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA51553

Name:
4-(1-formylvinyl)-7,12-dimethyl-2-methylcarbonyloxy-17-oxo-(2S,4R,5R,12R)-1Show More⌵

Mol. Formula:
C24H26O10

M.W.:
474.46

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.18

Polar Surface Area:
134.17

HBA:
10

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA53408

Name:
3-Hydroxy-11-isopropyl-3-methyl-7-oxo-6,16-dioxa-tricyclo[11.2.1.1*5,8*]hepShow More⌵

Mol. Formula:
C21H30O6

M.W.:
378.47

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.29

Polar Surface Area:
85.97

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA296630

Name:
8-ethoxy-7-formyl-3-hydroxy-10-isopropenyl-3-methyl-17-oxo-(1R,10S,12S)-14,Show More⌵

Mol. Formula:
C24H30O9

M.W.:
462.50

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.88

Polar Surface Area:
120.89

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.28

DETAILS