Compounds

Type:
Small molecule

AlogP:
2.86

Polar Surface Area:
73.86

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA348911

Name:
(1,2,3-Trimethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-carbamic Show More⌵

Mol. Formula:
C22H25NO6

M.W.:
399.44

Type:
Small molecule

AlogP:
3.47

Polar Surface Area:
83.09

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA164317

Name:
1N-[13-methoxy-4-oxo-(6S)-4,6,7,8-tetrahydroheptaleno[1',2':4,5]benzo[d][1,Show More⌵

Mol. Formula:
C20H19NO5

M.W.:
353.37

Type:
Small molecule

AlogP:
2.57

Polar Surface Area:
73.86

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA348835

Name:
N-(2-Hydroxy-1,3-dimethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-Show More⌵

Mol. Formula:
C20H21NO5

M.W.:
355.39

Type:
Small molecule

AlogP:
2.56

Polar Surface Area:
84.86

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA349394

Name:
Acetic acid 7-acetylamino-2,3-dimethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heShow More⌵

Mol. Formula:
C22H23NO6

M.W.:
397.43

Type:
Small molecule

AlogP:
2.78

Polar Surface Area:
90.93

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA351881

Name:
N-(3-Hydroxy-1,2-dimethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-Show More⌵

Mol. Formula:
C20H21NO5

M.W.:
355.39

Type:
Small molecule

AlogP:
2.56

Polar Surface Area:
84.86

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA164165

Name:
N-(1-Hydroxy-2,3-dimethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-Show More⌵

Mol. Formula:
C20H21NO5

M.W.:
355.39

Type:
Small molecule

AlogP:
2.56

Polar Surface Area:
84.86

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA153439

Name:
N-(3-Hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzoShow More⌵

Mol. Formula:
C20H21NO5S

M.W.:
387.46

Type:
Small molecule

AlogP:
2.89

Polar Surface Area:
84.86

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA347323

Name:
1N-[13-methoxy-3-methylsulfanyl-4-oxo-(6S)-4,6,7,8-tetrahydroheptaleno[2',1Show More⌵

Mol. Formula:
C21H21NO5S

M.W.:
399.47

3 activity values

Type:
Small molecule

AlogP:
3.30

Polar Surface Area:
73.86

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA153454

Name:
7-Amino-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heShow More⌵

Mol. Formula:
C19H21NO4S

M.W.:
359.45

Type:
Small molecule

AlogP:
3.10

Polar Surface Area:
81.78

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA155390

Name:
Carbonic acid 7-acetylamino-1,2-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tShow More⌵

Mol. Formula:
C26H31NO7S

M.W.:
501.60

62 activity values

62 unique targets

Type:
Small molecule

AlogP:
4.89

Polar Surface Area:
100.16

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA155335

Name:
3-Hydroxy-1,2-dimethoxy-7-methylamino-10-methylsulfanyl-6,7-dihydro-5H-benzShow More⌵

Mol. Formula:
C20H23NO4S

M.W.:
373.47

Type:
Small molecule

AlogP:
3.37

Polar Surface Area:
67.79

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA152450

Name:
(1,2,3,10-Tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-carbShow More⌵

Mol. Formula:
C25H31NO7

M.W.:
457.52

Type:
Small molecule

AlogP:
4.26

Polar Surface Area:
92.32

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA346431

Name:
2,2,2-Trifluoro-N-(3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-Show More⌵

Mol. Formula:
C21H20F3NO5S

M.W.:
455.45

Type:
Small molecule

AlogP:
3.82

Polar Surface Area:
84.86

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA438563

Name:
Methyl-(1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yShow More⌵

Mol. Formula:
C26H33NO7

M.W.:
471.55

Type:
Small molecule

AlogP:
4.60

Polar Surface Area:
83.53

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA152554

Name:
Benzoic acid 7-acetylamino-1,2-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-teShow More⌵

Mol. Formula:
C28H27NO6S

M.W.:
505.59

Type:
Small molecule

AlogP:
4.80

Polar Surface Area:
90.93

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA156889

Name:
N-(3-Hydroxy-1,2-dimethoxy-10-methylamino-9-oxo-5,6,7,9-tetrahydro-benzo[a]Show More⌵

Mol. Formula:
C21H24N2O5

M.W.:
384.43

Type:
Small molecule

AlogP:
2.60

Polar Surface Area:
96.89

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA154628

Name:
2-Methylsulfanyl-6-[2-(3,4,5-trimethoxy-phenyl)-ethyl]-cyclohepta-2,4,6-triShow More⌵

Mol. Formula:
C19H22O4S

M.W.:
346.45

Type:
Small molecule

AlogP:
3.58

Polar Surface Area:
44.76

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA156658

Name:
2-Methoxy-6-[2-(3,4,5-trimethoxy-phenyl)-ethyl]-cyclohepta-2,4,6-trienone

Mol. Formula:
C19H22O5

M.W.:
330.38

Type:
Small molecule

AlogP:
2.87

Polar Surface Area:
53.99

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA152800

Name:
Carbonic acid butyl ester 7-formylamino-1,2-dimethoxy-10-methylsulfanyl-9-oShow More⌵

Mol. Formula:
C25H29NO7S

M.W.:
487.57