Compounds

Type:
Small molecule

AlogP:
4.33

Polar Surface Area:
18.46

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA4102579

Name:
9-Methoxy-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline

Mol. Formula:
C13H17NO

M.W.:
203.28

Type:
Small molecule

AlogP:
2.39

Polar Surface Area:
12.47

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.69

DETAILS

ALA4101688

Name:
4-Methyl-8,9-methylenedioxy-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoliShow More⌵

Mol. Formula:
C14H18INO2

M.W.:
359.21

9 activity values

6 unique targets

Type:
Small molecule

AlogP:
2.25

Polar Surface Area:
18.46

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.64

DETAILS

ALA4097677

Name:
2,2-Dimethyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium iodide

Mol. Formula:
C12H18INO

M.W.:
319.19

Type:
Small molecule

AlogP:
1.83

Polar Surface Area:
9.23

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.62

DETAILS

ALA4097292

Name:
8-Methoxy-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline

Mol. Formula:
C13H17NO

M.W.:
203.28

Type:
Small molecule

AlogP:
2.39

Polar Surface Area:
12.47

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.69

DETAILS

ALA4087153

Name:
9-Benzyloxy-8-methoxy-4-methyl-2,3,4,5,6,10b-hexahydro-1H-pyrrolo[2,1-a]isoShow More⌵

Mol. Formula:
C20H24INO2

M.W.:
437.32

Type:
Small molecule

AlogP:
4.33

Polar Surface Area:
18.46

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA4087050

Name:
4-Methyl-2,3,4,5,6,10b-hexahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium iodide

Mol. Formula:
C13H18IN

M.W.:
315.20

Type:
Small molecule

AlogP:
2.52

Polar Surface Area:
0.00

HBA:
---

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.55

DETAILS

ALA4086188

Name:
(11bS)-4-methyl-2,3,4,5,6,11b-hexahydro-1H-[1,3]dioxolo[4,5-g]pyrrolo[2,1-aShow More⌵

Mol. Formula:
C14H19NO2

M.W.:
233.31

Type:
Small molecule

AlogP:
2.40

Polar Surface Area:
21.70

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.78

DETAILS

ALA4083684

Name:
8,9-Dimethoxy-4-methyl-2,3,4,5,6,10b-hexahydro-1H-pyrrolo[2,1-a]isoquinolinShow More⌵

Mol. Formula:
C15H22INO2

M.W.:
375.25

Type:
Small molecule

AlogP:
2.54

Polar Surface Area:
18.46

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.75

DETAILS

ALA4082570

Name:
9-Methoxy-4-methyl-2,3,4,5,6,10b-hexahydro-1H-pyrrolo[2,1-a]isoquinolin-4-iShow More⌵

Mol. Formula:
C14H20INO

M.W.:
345.22

Type:
Small molecule

AlogP:
2.53

Polar Surface Area:
9.23

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.66

DETAILS

ALA4082090

Name:
(R)-8,9-Dimethoxy-4-methyl-2,3,4,5,6,10b-hexahydro-1H-pyrrolo[2,1-a]isoquinShow More⌵

Mol. Formula:
C15H22INO2

M.W.:
375.25

Type:
Small molecule

AlogP:
2.54

Polar Surface Area:
18.46

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.75

DETAILS

ALA4081330

Name:
(S)-8,9-Dimethoxy-4-methyl-2,3,4,5,6,10b-hexahydro-1H-pyrrolo[2,1-a]isoquinShow More⌵

Mol. Formula:
C15H22INO2

M.W.:
375.25

Type:
Small molecule

AlogP:
2.54

Polar Surface Area:
18.46

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.75

DETAILS

ALA4080088

Name:
9-methoxy-8-phenoxy-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline

Mol. Formula:
C19H21NO2

M.W.:
295.38

Type:
Small molecule

AlogP:
4.18

Polar Surface Area:
21.70

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA4078302

Name:
(S)-1,2,3,5,6,11b-hexahydro-[1,3]dioxolo[4,5-g]pyrrolo[2,1-a]isoquinoline

Mol. Formula:
C13H15NO2

M.W.:
217.27

Type:
Small molecule

AlogP:
2.11

Polar Surface Area:
21.70

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.66

DETAILS

ALA4077524

Name:
(S)-4-Methyl-8,9-methylenedioxy-2,3,4,5,6,10b-hexahydro-1H-pyrrolo[2,1-a]isShow More⌵

Mol. Formula:
C14H18INO2

M.W.:
359.21

Type:
Small molecule

AlogP:
2.25

Polar Surface Area:
18.46

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.64

DETAILS

ALA4077320

Name:
(11bR)-4-methyl-2,3,4,5,6,11b-hexahydro-1H-[1,3]dioxolo[4,5-g]pyrrolo[2,1-aShow More⌵

Mol. Formula:
C14H19NO2

M.W.:
233.31

Type:
Small molecule

AlogP:
2.40

Polar Surface Area:
21.70

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.78

DETAILS

ALA4073899

Name:
1,2,3,5,6,10b-Hexahydropyrrolo[2,1-a]isoquinoline

Mol. Formula:
C12H15N

M.W.:
173.26

Type:
Small molecule

AlogP:
2.38

Polar Surface Area:
3.24

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.58

DETAILS

ALA4073109

Name:
6,7-Methylenedioxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium iodide

Mol. Formula:
C12H16INO2

M.W.:
333.17

8 activity values

6 unique targets

Type:
Small molecule

AlogP:
1.55

Polar Surface Area:
18.46

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.60

DETAILS

ALA4070098

Name:
(R)-4-Methyl-8,9-methylenedioxy-2,3,4,5,6,10b-hexahydro-1H-pyrrolo[2,1-a]isShow More⌵

Mol. Formula:
C14H18INO2

M.W.:
359.21

11 activity values

7 unique targets

Type:
Small molecule

AlogP:
2.25

Polar Surface Area:
18.46

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.64

DETAILS

ALA4067398

Name:
8-methoxy-9-phenoxy-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline

Mol. Formula:
C19H21NO2

M.W.:
295.38