Compounds

ALA5277752

Name:

Mol. Formula:
C25H22N2O7

M.W.:
462.46

Type:
---

AlogP:
2.36

Polar Surface Area:
127.95

HBA:
9

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA5188633

Name:
12-(dihexylamino)-9,10-dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolinShow More⌵

Mol. Formula:
C32H43ClN2O4

M.W.:
555.16

4 activity values

4 unique targets

Type:
---

AlogP:
7.06

Polar Surface Area:
44.04

HBA:
5

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA5182463

Name:
9,10-dimethoxy-N,N-dipentyl-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoShow More⌵

Mol. Formula:
C30H42N2O4

M.W.:
494.68

4 activity values

4 unique targets

Type:
---

AlogP:
6.27

Polar Surface Area:
43.40

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA4800451

Name:
Parvistemonine A

Mol. Formula:
C16H23NO2

M.W.:
261.36

1 activity values

1 unique targets

Type:
Unknown

AlogP:
3.27

Polar Surface Area:
31.23

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA4797660

Name:
(8R,9R)-9-((S)-1-(1-hydroxycyclopropyl)propyl)-6,7,8,9-tetrahydro-5H-pyrrolShow More⌵

Mol. Formula:
C15H23NO2

M.W.:
249.35

1 activity values

1 unique targets

Type:
Unknown

AlogP:
2.28

Polar Surface Area:
45.39

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.86

DETAILS

ALA4794050

Name:
Bisdehydroneostemoninine

Mol. Formula:
C17H21NO3

M.W.:
287.36

1 activity values

1 unique targets

Type:
Unknown

AlogP:
2.99

Polar Surface Area:
40.46

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA4789405

Name:
(1S,3aR,10bR)-1-ethyl-3a,4,5,6-tetrahydro-1H-furo[3,2-c]pyrrolo[1,2-a]azepiShow More⌵

Mol. Formula:
C13H17NO2

M.W.:
219.28

1 activity values

1 unique targets

Type:
Unknown

AlogP:
2.32

Polar Surface Area:
31.23

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.68

DETAILS

ALA4789226

Name:
(3aR,10bR)-1-methylene-2-oxo-1,3a,4,5,6,10b-hexahydro-2H-furo[3,2-c]pyrroloShow More⌵

Mol. Formula:
C13H13NO3

M.W.:
231.25

1 activity values

1 unique targets

Type:
Unknown

AlogP:
1.66

Polar Surface Area:
48.30

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4777367

Name:
(1R,3aR,10bR)-1-ethyl-3a,4,5,6-tetrahydro-1H-furo[3,2-c]pyrrolo[1,2-a]azepiShow More⌵

Mol. Formula:
C13H17NO2

M.W.:
219.28

1 activity values

1 unique targets

Type:
Unknown

AlogP:
2.32

Polar Surface Area:
31.23

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.68

DETAILS

ALA4776527

Name:
(1'S,2R,3a'R,10b'R)-1'-ethyl-1',3a',4',5',6',10b'-hexahydro-3H-spiro[furan-Show More⌵

Mol. Formula:
C16H21NO3

M.W.:
275.35

1 activity values

1 unique targets

Type:
Unknown

AlogP:
2.82

Polar Surface Area:
40.46

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA4763759

Name:
(3aR,10bR)-1-methylene-1,3a,4,5,6,10b-hexahydro-2H-furo[3,2-c]pyrrolo[1,2-aShow More⌵

Mol. Formula:
C12H13NO2

M.W.:
203.24

37 activity values

7 unique targets

Type:
Unknown

AlogP:
1.85

Polar Surface Area:
31.23

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.48

DETAILS

ALA4751568

Name:
(1'S,2S,3a'R,10b'R)-1'-ethyl-1',3a',4',5',6',10b'-hexahydro-3H-spiro[furan-Show More⌵

Mol. Formula:
C16H21NO3

M.W.:
275.35

1 activity values

1 unique targets

Type:
Unknown

AlogP:
2.82

Polar Surface Area:
40.46

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA4592355

Name:
(E)-3-(3-amino-4-methoxyphenyl)-1-(2-methylquinolin-4-yl)prop-2-en-1-one

Mol. Formula:
C20H18N2O2

M.W.:
318.38

5 activity values

5 unique targets

Type:
Unknown

AlogP:
4.03

Polar Surface Area:
65.21

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA4585178

Name:
7-hydroxy-2-phenyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione

Mol. Formula:
C19H14O4

M.W.:
306.32

8 activity values

4 unique targets

Type:
Unknown

AlogP:
3.42

Polar Surface Area:
63.60

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA4466190

Name:
(E)-3-(3-amino-4-methoxyphenyl)-2-methyl-1-(2-methylquinolin-4-yl)prop-2-enShow More⌵

Mol. Formula:
C21H20N2O2

M.W.:
332.40

7 activity values

7 unique targets

Type:
Unknown

AlogP:
4.42

Polar Surface Area:
65.21

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA4444630

Name:
(-)-Duguetine

Mol. Formula:
C20H21NO5

M.W.:
355.39

8 activity values

8 unique targets

Type:
Unknown

AlogP:
2.68

Polar Surface Area:
60.39

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA4288781

Name:
(E)-1-(4-chlorophenyl)-3-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one

Mol. Formula:
C15H10ClFO2

M.W.:
276.69

6 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.08

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4281575

Name:
(E)-1-(4-chlorophenyl)-3-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one

Mol. Formula:
C16H13ClO3

M.W.:
288.73

12 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.95

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4251440

Name:
(E)-4-Bromo-2-(3-oxoprop-1-en-1-yl)phenyl 2-acetoxybenzoate

Mol. Formula:
C18H13BrO5

M.W.:
389.20

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.81

Polar Surface Area:
69.67

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA4248563

Name:
(E)-5-Methoxy-2-(3-oxoprop-1-en-1-yl)phenyl 2-acetoxybenzoate

Mol. Formula:
C19H16O6

M.W.:
340.33

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.05

Polar Surface Area:
78.90

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.35

DETAILS