Compounds

ALA1818475

Name:
Clovanemagnolol

Mol. Formula:
C33H42O3

M.W.:
486.70

9 activity values

3 unique targets

Type:
Small molecule

AlogP:
7.64

Polar Surface Area:
49.69

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA525171

Name:
2-(1R,3aS)-10-Hydroxymethyl-3a-methyl-6-methylene-1,2,3,3a,4,5,6,7,8,11-decShow More⌵

Mol. Formula:
C20H32O2

M.W.:
304.47

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.54

Polar Surface Area:
40.46

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA497710

Name:
4-Bromo-benzoic acid (1R,3R,5S,6R,12S,15S)-6-chloro-5-hydroxy-15-(1-hydroxyShow More⌵

Mol. Formula:
C27H36BrClO5

M.W.:
555.94

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.79

Polar Surface Area:
79.29

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA526462

Name:
(1R,3R,5S,6R,12S,15S)-5-Hydroxymethyl-15-(1-hydroxy-1-methyl-ethyl)-6-methoShow More⌵

Mol. Formula:
C21H36O5

M.W.:
368.51

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.57

Polar Surface Area:
82.45

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA498239

Name:
2-[(1R,3R,5S,7S,13S,16S)-5-(hydroxymethyl)-10,10-dimethoxy-13-methyl-2,6-diShow More⌵

Mol. Formula:
C21H36O6

M.W.:
384.51

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.39

Polar Surface Area:
83.98

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA522062

Name:
2-acetoxystolonidiol acetate

Mol. Formula:
C24H36O7

M.W.:
436.55

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.07

Polar Surface Area:
97.89

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA496436

Name:
[(1R,3R,5S,7S,13S,16S)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2Show More⌵

Mol. Formula:
C27H36O5

M.W.:
440.58

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.83

Polar Surface Area:
71.59

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA501865

Name:
[(1R,3R,5S,7S,13S,16S)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2Show More⌵

Mol. Formula:
C34H58O5

M.W.:
546.83

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
8.21

Polar Surface Area:
71.59

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA524344

Name:
[(1R,3R,5S,7S,13S,16S)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2Show More⌵

Mol. Formula:
C32H54O5

M.W.:
518.78

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
7.43

Polar Surface Area:
71.59

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA495651

Name:
[(1R,3R,5S,7S,13S,16S)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2Show More⌵

Mol. Formula:
C26H42O5

M.W.:
434.62

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.09

Polar Surface Area:
71.59

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA507231

Name:
[(1R,3R,5S,7S,13S,16S)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2Show More⌵

Mol. Formula:
C24H38O5

M.W.:
406.56

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.31

Polar Surface Area:
71.59

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA497102

Name:
stolonidiol acetate

Mol. Formula:
C22H34O5

M.W.:
378.51

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.53

Polar Surface Area:
71.59

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA523258

Name:
stolonidiol

Mol. Formula:
C20H32O4

M.W.:
336.47

14 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.96

Polar Surface Area:
65.52

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA166059

Name:
2-{4-[4-(2-hydroxy-4,4-dimethyl-1,4-oxazinan-4-ium-2-yl)benzyl]phenyl}-4,4-Show More⌵

Mol. Formula:
C25H36N2O4+2

M.W.:
428.57

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.78

Polar Surface Area:
58.92

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA161960

Name:
2-(4-{4-[4-(2-hydroxy-4,4-dimethyl-1,4-oxazinan-4-ium-2-yl)phenyl]butyl}pheShow More⌵

Mol. Formula:
C28H42N2O4+2

M.W.:
470.65

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.76

Polar Surface Area:
58.92

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA350365

Name:
2-(4-{3-[4-(2-hydroxy-4,4-dimethyl-1,4-oxazinan-4-ium-2-yl)phenyl]propyl}phShow More⌵

Mol. Formula:
C27H40N2O4+2

M.W.:
456.63

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.37

Polar Surface Area:
58.92

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA162097

Name:
2-{4-[4-(2-hydroxy-4,4-dimethyl-1,4-oxazinan-4-ium-2-yl)phenethyl]phenyl}-4Show More⌵

Mol. Formula:
C26H38N2O4+2

M.W.:
442.60

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.98

Polar Surface Area:
58.92

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA53885

Name:
methyl 10,23-di(ethoxymethyl)-16-hydroxy-15-methyl-3-oxo-(15S,16R)-28-oxa-4Show More⌵

Mol. Formula:
C33H33N3O7

M.W.:
583.64

5 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.73

Polar Surface Area:
113.18

HBA:
9

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA299496

Name:
methyl 10,23-di(ethylsulfanylmethyl)-16-hydroxy-15-methyl-3-oxo-(15S,16R)-2Show More⌵

Mol. Formula:
C33H33N3O5S2

M.W.:
615.78

12 activity values

8 unique targets

Type:
Small molecule

AlogP:
6.16

Polar Surface Area:
94.72

HBA:
9

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA54402

Name:
methyl 10,23-di(2-dimethylaminoethylsulfanylmethyl)-16-hydroxy-15-methyl-3-Show More⌵

Mol. Formula:
C37H43N5O5S2

M.W.:
701.91

4 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.24

Polar Surface Area:
101.20

HBA:
11

HBD:
2

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.14

DETAILS