Compounds

Type:
Small molecule

AlogP:
2.80

Polar Surface Area:
61.03

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA2270081

Name:
13-Butyl-2,3,9,10-tetramethoxy-5,6-dihydro-isoquino[3,2-a]isoquinoliny liumShow More⌵

Mol. Formula:
C25H30ClNO4

M.W.:
443.97

Type:
Small molecule

AlogP:
4.73

Polar Surface Area:
40.80

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA2270080

Name:
2,3,9,10-Tetramethoxy-13-propyl-5,6-dihydro-isoquino[3,2-a]isoquinolin yliuShow More⌵

Mol. Formula:
C24H28ClNO4

M.W.:
429.94

Type:
Small molecule

AlogP:
4.34

Polar Surface Area:
40.80

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA2270079

Name:
13-Ethyl-2,3,9,10-tetramethoxy-5,6-dihydro-isoquino[3,2-a]isoquinoliny liumShow More⌵

Mol. Formula:
C23H26ClNO4

M.W.:
415.92

Type:
Small molecule

AlogP:
3.95

Polar Surface Area:
40.80

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

Dehydrocorydaline chloride

Name:
2,3,9,10-Tetramethoxy-13-methyl-5,6-dihydro-isoquino[3,2-a]isoquinolin yliuShow More⌵

Mol. Formula:
C22H24ClNO4

M.W.:
401.89

27 activity values

15 unique targets

Type:
Small molecule

AlogP:
3.69

Polar Surface Area:
40.80

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA2270077

Name:
(7R,13S,13aR)-13-Hydroxy-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-6H-[Show More⌵

Mol. Formula:
C21H24ClNO5

M.W.:
405.88

Type:
Small molecule

AlogP:
2.72

Polar Surface Area:
57.15

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA2270076

Name:
(7S,13S,13aR)-13-Hydroxy-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-6H-[Show More⌵

Mol. Formula:
C21H24ClNO5

M.W.:
405.88

Type:
Small molecule

AlogP:
2.72

Polar Surface Area:
57.15

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA2270075

Name:
(7R,13R,13aS)-9,10-Dimethoxy-7,13-d imethyl-5,8,13,13a-tetrahydro-6H-[1,3]dShow More⌵

Mol. Formula:
C22H26ClNO4

M.W.:
403.91

Type:
Small molecule

AlogP:
3.79

Polar Surface Area:
36.92

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA2270074

Name:
(13S,13aR)-13-Hydroxy-9,10-dimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[Show More⌵

Mol. Formula:
C20H22ClNO5

M.W.:
391.85

Type:
Small molecule

AlogP:
2.58

Polar Surface Area:
60.39

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA2270073

Name:
(13R,13aS)-9,10-Dimethoxy-13-methyl-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4Show More⌵

Mol. Formula:
C21H24ClNO4

M.W.:
389.88

Type:
Small molecule

AlogP:
3.65

Polar Surface Area:
40.16

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA2270072

Name:
13-methyldihydroberberine N-methyl chloride salt

Mol. Formula:
C22H24ClNO4

M.W.:
401.89

Type:
Small molecule

AlogP:
3.84

Polar Surface Area:
36.92

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA2270071

Name:
9-O-ethyl-13-ethylberberrubine

Mol. Formula:
C23H24ClNO4

M.W.:
413.90

Type:
Small molecule

AlogP:
4.05

Polar Surface Area:
40.80

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA2270070

Name:
9-O-ethylberberrubine

Mol. Formula:
C21H20ClNO4

M.W.:
385.85

Type:
Small molecule

AlogP:
3.49

Polar Surface Area:
40.80

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA2270069

Name:
Palmatrubine

Mol. Formula:
C20H20ClNO4

M.W.:
373.84

Type:
Small molecule

AlogP:
3.08

Polar Surface Area:
51.80

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA501137

Name:
20(S)-2alpha-hydroxy-6alpha-acetoxy-3beta-(benzoylamino)-20-(dimethylamino)Show More⌵

Mol. Formula:
C35H52N2O4

M.W.:
564.81

Type:
Small molecule

AlogP:
5.85

Polar Surface Area:
78.87

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA508669

Name:
(+)-buxapapillinine

Mol. Formula:
C37H52N2O6

M.W.:
620.83

Type:
Small molecule

AlogP:
5.55

Polar Surface Area:
97.47

HBA:
7

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA444296

Name:
(+)-buxoxybenzamine

Mol. Formula:
C35H50N2O5

M.W.:
578.79

Type:
Small molecule

AlogP:
4.98

Polar Surface Area:
91.40

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA492177

Name:
3beta-(methylamino)-9beta,10beta-cyclobuxa-17-one

Mol. Formula:
C23H37NO

M.W.:
343.56

Type:
Small molecule

AlogP:
4.97

Polar Surface Area:
29.10

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA491333

Name:
20(S)-3beta-(amino)-20-(dimethylamino)-9,10-seco-buxa-9(11),10(19)-diene

Mol. Formula:
C26H44N2

M.W.:
384.65