Compounds

Type:
---

AlogP:
4.00

Polar Surface Area:
128.97

HBA:
6

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

3-Methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic Acid

Name:
3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dienyl)butanoic acid

Mol. Formula:
C14H18O4

M.W.:
250.29

Type:
Unknown

AlogP:
2.29

Polar Surface Area:
71.44

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA5083449

Name:
3-methyl-3-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)butanoic acid

Mol. Formula:
C16H16O4

M.W.:
272.30

Type:
Unknown

AlogP:
2.88

Polar Surface Area:
71.44

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA5076868

Name:
3-(1,4-dioxo-1,4-dihydronaphthalen-2-yl)-3-methylbutanoic acid

Mol. Formula:
C15H14O4

M.W.:
258.27

Type:
Unknown

AlogP:
2.49

Polar Surface Area:
71.44

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA5073719

Name:
3-(1,4-dioxo-1,4-dihydronaphthalen-2-yl)propanoic acid

Mol. Formula:
C13H10O4

M.W.:
230.22

Type:
Unknown

AlogP:
1.86

Polar Surface Area:
71.44

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA4879140

Name:
3,7,8-trimethyl-2-((4-(methylsulfonyl)piperazin-1-yl)methyl)naphtho[1,2-b]fShow More⌵

Mol. Formula:
C21H24N2O5S

M.W.:
416.50

Type:
Unknown

AlogP:
2.33

Polar Surface Area:
87.90

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA4876722

Name:
3,7,8-trimethyl-2-((4-(pyrrolidin-1-yl)piperidin-1-yl)methyl)naphtho[1,2-b]Show More⌵

Mol. Formula:
C25H30N2O3

M.W.:
406.53

Type:
Unknown

AlogP:
4.31

Polar Surface Area:
53.76

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA4875863

Name:
2-((4-cyclopropylpiperazin-1-yl)methyl)-3,7,8-trimethylnaphtho[1,2-b]furan-Show More⌵

Mol. Formula:
C23H26N2O3

M.W.:
378.47

Type:
Unknown

AlogP:
3.53

Polar Surface Area:
53.76

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA4867672

Name:
3,7,8-trimethyl-2-(piperidin-1-ylmethyl)naphtho[1,2-b]furan-4,5-dione

Mol. Formula:
C21H23NO3

M.W.:
337.42

Type:
Unknown

AlogP:
4.24

Polar Surface Area:
50.52

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA4864089

Name:
3,7,8-trimethyl-2-((4-(4-methylpiperazin-1-yl)piperidin-1-yl)methyl)naphthoShow More⌵

Mol. Formula:
C26H33N3O3

M.W.:
435.57

Type:
Unknown

AlogP:
3.46

Polar Surface Area:
57.00

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA4859343

Name:
2-((4-(2-hydroxyethyl)piperazin-1-yl)methyl)-3,7,8-trimethylnaphtho[1,2-b]fShow More⌵

Mol. Formula:
C22H26N2O4

M.W.:
382.46

8 activity values

5 unique targets

Type:
Unknown

AlogP:
2.36

Polar Surface Area:
73.99

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA4858839

Name:
3,7,8-trimethyl-2-(morpholinomethyl)naphtho[1,2-b]furan-4,5-dione

Mol. Formula:
C20H21NO4

M.W.:
339.39

Type:
Unknown

AlogP:
3.08

Polar Surface Area:
59.75

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA4856553

Name:
2-((dihydro-1H-pyrido[1,2-a]pyrazin-2(6H,7H,8H,9H,9aH)-yl)methyl)-3,7,8-triShow More⌵

Mol. Formula:
C24H28N2O3

M.W.:
392.50

Type:
Unknown

AlogP:
3.92

Polar Surface Area:
53.76

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA4856157

Name:
3,7,8-trimethyl-2-((4-morpholinopiperidin-1-yl)methyl)naphtho[1,2-b]furan-4Show More⌵

Mol. Formula:
C25H30N2O4

M.W.:
422.53

Type:
Unknown

AlogP:
3.55

Polar Surface Area:
62.99

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA4855601

Name:
2-((4-ethylpiperazin-1-yl)methyl)-3,7,8-trimethylnaphtho[1,2-b]furan-4,5-diShow More⌵

Mol. Formula:
C22H26N2O3

M.W.:
366.46

8 activity values

5 unique targets

Type:
Unknown

AlogP:
3.39

Polar Surface Area:
53.76

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA4851846

Name:
3,7,8-trimethyl-2-((4-methylpiperazin-1-yl)methyl)naphtho[1,2-b]furan-4,5-dShow More⌵

Mol. Formula:
C21H24N2O3

M.W.:
352.43

23 activity values

8 unique targets

Type:
Unknown

AlogP:
3.00

Polar Surface Area:
53.76

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA4848897

Name:
2-((dimethylamino)methyl)-3,7,8-trimethylnaphtho[1,2-b]furan-4,5-dione

Mol. Formula:
C18H19NO3

M.W.:
297.35

Type:
Unknown

AlogP:
3.31

Polar Surface Area:
50.52

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA4847574

Name:
2-(1,4'-bipiperidin-1'-ylmethyl)-3,7,8-trimethylnaphtho[1,2-b]furan-4,5-dioShow More⌵

Mol. Formula:
C26H32N2O3

M.W.:
420.55

Type:
Unknown

AlogP:
4.70

Polar Surface Area:
53.76

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4847262

Name:
2-((hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methyl)-3,7,8-trimethylnaphtho[Show More⌵

Mol. Formula:
C23H26N2O3

M.W.:
378.47

Type:
Unknown

AlogP:
3.53

Polar Surface Area:
53.76

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA4800689

Name:
4-(3-Fluoro-4-methoxylphenyl)-3,4-dihydrobenzo[h]quinoline-2,5,6(1H)-trione

Mol. Formula:
C20H14FNO4

M.W.:
351.33

1 activity values