Compounds

Type:
Small molecule

AlogP:
6.54

Polar Surface Area:
87.07

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA2398385

Name:
5-(9a-methyl-2,3,7,8,9,9a-hexahydro-1H-phenalene-5-carboxamido)picolinic acShow More⌵

Mol. Formula:
C21H22N2O3

M.W.:
350.42

Type:
Small molecule

AlogP:
3.96

Polar Surface Area:
79.29

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA2398384

Name:
5-(2,3,7,8,9,9a-hexahydro-1H-phenalene-5-carboxamido)picolinic acid

Mol. Formula:
C20H20N2O3

M.W.:
336.39

Type:
Small molecule

AlogP:
3.79

Polar Surface Area:
79.29

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA2396673

Name:
5-[(6a-Methyl-5,6,6a,7,8,9-hexahydro-4H-2-phenalenyl)carbamoyl]thiophene-2-Show More⌵

Mol. Formula:
C20H21NO3S

M.W.:
355.46

Type:
Small molecule

AlogP:
4.63

Polar Surface Area:
66.40

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA2398379

Name:
5-[(5,6,6a,7,8,9-Hexahydro-4H-2-phenalenyl)carbamoyl]thiophene-2-carboxylicShow More⌵

Mol. Formula:
C19H19NO3S

M.W.:
341.43

Type:
Small molecule

AlogP:
4.45

Polar Surface Area:
66.40

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA2398378

Name:
5-[(6a-Methyl-5,6,6a,7,8,9-hexahydro-4H-2-phenalenyl)carbamoyl]pyridine-2-cShow More⌵

Mol. Formula:
C21H22N2O3

M.W.:
350.42

Type:
Small molecule

AlogP:
3.96

Polar Surface Area:
79.29

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA2398377

Name:
5-[(5,6,6a,7,8,9-Hexahydro-4H-2-phenalenyl)carbamoyl]pyridine-2-carboxylic Show More⌵

Mol. Formula:
C20H20N2O3

M.W.:
336.39

Type:
Small molecule

AlogP:
3.79

Polar Surface Area:
79.29

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA2398353

Name:
5-(2,3,7,8,9,9a-hexahydro-1H-phenalene-5-carboxamido)thiophene-2-carboxylicShow More⌵

Mol. Formula:
C19H19NO3S

M.W.:
341.43

Type:
Small molecule

AlogP:
4.45

Polar Surface Area:
66.40

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA2115168

Name:
2-Methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethyl-cyclohex-1-enyl)-hexa-1,Show More⌵

Mol. Formula:
C23H34O2

M.W.:
342.52

2 unique targets

Type:
Small molecule

AlogP:
6.16

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA2114142

Name:
2-Methyl-2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethyl-cyclohex-1-enyl)-hexa-1,Show More⌵

Mol. Formula:
C23H34O2

M.W.:
342.52

2 unique targets

Type:
Small molecule

AlogP:
6.16

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA2021517

Name:
(-)-(2E,4E,6Z,8E)-3,7-Dimethyl-9-[(3S,6S)-6-methyl-3-(prop-1-en-2-yl)-cycloShow More⌵

Mol. Formula:
C21H30O2

M.W.:
314.47

Type:
Small molecule

AlogP:
5.70

Polar Surface Area:
37.30

HBA:
1

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA2021516

Name:
(+)-(2E,4E,6Z,8E)-3,7-Dimethyl-9-[(3R,6R)-6-methyl-3-(prop-1-en-2-yl)-cycloShow More⌵

Mol. Formula:
C21H30O2

M.W.:
314.47

Type:
Small molecule

AlogP:
5.70

Polar Surface Area:
37.30

HBA:
1

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA2021515

Name:
(-)-(2E,4E,6Z,8E)-3,7-Dimethyl-9-[(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptShow More⌵

Mol. Formula:
C21H28O2

M.W.:
312.45

5 unique targets

Type:
Small molecule

AlogP:
5.46

Polar Surface Area:
37.30

HBA:
1

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

4-(Hexyloxy)-4'-biphenylcarboxylic acid

Name:
4'-(hexyloxy)biphenyl-4-carboxylic acid

Mol. Formula:
C19H22O3

M.W.:
298.38

1 unique targets

Type:
Small molecule

AlogP:
5.01

Polar Surface Area:
46.53

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA469281

Name:
4'-[(5-Methylhexyl)oxy][1,1'-biphenyl]-4-carboxylic acid

Mol. Formula:
C20H24O3

M.W.:
312.41

Type:
Small molecule

AlogP:
5.26

Polar Surface Area:
46.53

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA469322

Name:
4'-(2-Butoxyethoxy)-2',5'-dimethyl[1,1'-biphenyl]-4-carboxylic acid

Mol. Formula:
C21H26O4

M.W.:
342.44

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.86

Polar Surface Area:
55.76

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA472476

Name:
4'-(2-Butoxyethoxy)[1,1'-biphenyl]-4-carboxylic acid

Mol. Formula:
C19H22O4

M.W.:
314.38

7 activity values

Type:
Small molecule

AlogP:
4.25

Polar Surface Area:
55.76

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA513760

Name:
4'-(2-Butoxyethoxy)-3-fluoro[1,1'-biphenyl]-4-carboxylic acid

Mol. Formula:
C19H21FO4

M.W.:
332.37

9 activity values

Type:
Small molecule

AlogP:
4.39

Polar Surface Area:
55.76

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

4-(Heptyloxy)-4'-biphenylcarboxylic acid

Name:
4'-(heptyloxy)biphenyl-4-carboxylic acid

Mol. Formula:
C20H24O3

M.W.:
312.41

7 activity values