Compounds

ALA4102251

Name:
6-(2,6-dioxocyclohexanecarbonyl)-1-ethyl-3-o-tolylquinazoline-2,4(1H,3H)-diShow More⌵

Mol. Formula:
C24H22N2O5

M.W.:
418.45

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.60

Polar Surface Area:
95.21

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA4096819

Name:
(3-(4,5-dihydroisoxazol-3-yl)-2-methyl-4-(methylsulfonyl)phenyl)(5-hydroxy-Show More⌵

Mol. Formula:
C15H15N3O5S

M.W.:
349.37

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.18

Polar Surface Area:
121.71

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA4093474

Name:
3-(2,6-dioxocyclohexanecarbonyl)-8-methylquinoline-2-carbonitrile

Mol. Formula:
C18H14N2O3

M.W.:
306.32

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.54

Polar Surface Area:
87.89

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA4090482

Name:
Leptospermone

Mol. Formula:
C15H22O4

M.W.:
266.34

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.99

Polar Surface Area:
68.28

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA4090319

Name:
2-(2-(2-chlorophenoxy)acetyl)cyclohexane-1,3-dione

Mol. Formula:
C14H13ClO4

M.W.:
280.71

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.23

Polar Surface Area:
60.44

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA4082652

Name:
6-decanoyl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

Mol. Formula:
C20H32O4

M.W.:
336.47

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.09

Polar Surface Area:
68.28

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA4082475

Name:
2-(2-(o-tolyloxy)acetyl)cyclohexane-1,3-dione

Mol. Formula:
C15H16O4

M.W.:
260.29

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.88

Polar Surface Area:
60.44

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA4080249

Name:
2-(2,8-dimethylquinoline-3-carbonyl)cyclohexane-1,3-dione

Mol. Formula:
C18H17NO3

M.W.:
295.34

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.97

Polar Surface Area:
64.10

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA4080003

Name:
2-(2-(4-nitrophenoxy)acetyl)cyclohexane-1,3-dione

Mol. Formula:
C14H13NO6

M.W.:
291.26

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.48

Polar Surface Area:
103.58

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA4071950

Name:
2-(2-methoxy-8-methylquinoline-3-carbonyl)cyclohexane-1,3-dione

Mol. Formula:
C18H17NO4

M.W.:
311.34

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.67

Polar Surface Area:
73.33

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA4069617

Name:
2-(2-methoxy-8-methylquinoline-3-carbonyl)-5-methylcyclohexane-1,3-dione

Mol. Formula:
C19H19NO4

M.W.:
325.36

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.92

Polar Surface Area:
73.33

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA4069274

Name:
2-(2-(4-chlorophenoxy)acetyl)cyclohexane-1,3-dione

Mol. Formula:
C14H13ClO4

M.W.:
280.71

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.23

Polar Surface Area:
60.44

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA4062499

Name:
Grandiflorone

Mol. Formula:
C19H22O4

M.W.:
314.38

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.58

Polar Surface Area:
68.28

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA4061385

Name:
2-(2,8-dimethylquinoline-3-carbonyl)-5-methylcyclohexane-1,3-dione

Mol. Formula:
C19H19NO3

M.W.:
309.37

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.22

Polar Surface Area:
64.10

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA4060588

Name:
8-methyl-3-(4-methyl-2,6-dioxocyclohexanecarbonyl)quinoline-2-carbonitrile

Mol. Formula:
C19H16N2O3

M.W.:
320.35

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.78

Polar Surface Area:
87.89

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA3810212

Name:
3,5-dihydroxy-4,6,6-trimethyl-2-(3-methyl-1-oxobutyl)-2,4-cyclohexadiene-1-Show More⌵

Mol. Formula:
C14H20O4

M.W.:
252.31

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.85

Polar Surface Area:
74.60

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA3809910

Name:
3,5-dihydroxy-4,6,6-trimethyl-2-(2-methyl-1-oxopropyl)-2,4-cyclohexadiene-1Show More⌵

Mol. Formula:
C13H18O4

M.W.:
238.28

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.46

Polar Surface Area:
74.60

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA2272076

Name:
SID144212758

Mol. Formula:
C16H17N3O5S

M.W.:
363.40

Type:
Small molecule

AlogP:
1.19

Polar Surface Area:
110.85

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.82

DETAILS