Compounds

ALA2252926

Name:
6-decyl-4-methyl-2H-pyran-2-one

Mol. Formula:
C16H26O2

M.W.:
250.38

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.63

Polar Surface Area:
30.21

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA2252925

Name:
4-methyl-6-nonyl-2H-pyran-2-one

Mol. Formula:
C15H24O2

M.W.:
236.35

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.24

Polar Surface Area:
30.21

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA2252924

Name:
4-methyl-6-octyl-2H-pyran-2-one

Mol. Formula:
C14H22O2

M.W.:
222.33

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.85

Polar Surface Area:
30.21

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA2252923

Name:
6-heptyl-4-methyl-2H-pyran-2-one

Mol. Formula:
C13H20O2

M.W.:
208.30

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.46

Polar Surface Area:
30.21

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA2252921

Name:
4-methyl-6-pentyl-2H-pyran-2-one

Mol. Formula:
C11H16O2

M.W.:
180.25

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
2.68

Polar Surface Area:
30.21

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA2252920

Name:
6-isobutyl-4-methyl-2H-pyran-2-one

Mol. Formula:
C10H14O2

M.W.:
166.22

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
2.15

Polar Surface Area:
30.21

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.67

DETAILS

ALA2252919

Name:
6-butyl-4-methyl-2H-pyran-2-one

Mol. Formula:
C10H14O2

M.W.:
166.22

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
2.29

Polar Surface Area:
30.21

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.69

DETAILS

ALA2252918

Name:
6-isopropyl-4-methyl-2H-pyran-2-one

Mol. Formula:
C9H12O2

M.W.:
152.19

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
2.07

Polar Surface Area:
30.21

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.62

DETAILS

ALA2252917

Name:
4-methyl-6-propyl-2H-pyran-2-one

Mol. Formula:
C9H12O2

M.W.:
152.19

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
1.90

Polar Surface Area:
30.21

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.65

DETAILS

ALA2252916

Name:
6-ethyl-4-methyl-2H-pyran-2-one

Mol. Formula:
C8H10O2

M.W.:
138.17

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
1.51

Polar Surface Area:
30.21

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.59

DETAILS

ALA2252915

Name:
4-methyl-6-(2-methylprop-1-enyl)-2H-pyran-2-one

Mol. Formula:
C10H12O2

M.W.:
164.20

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
2.37

Polar Surface Area:
30.21

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.64

DETAILS

ALA2252914

Name:
6-(chloromethyl)-4-methyl-2H-pyran-2-one

Mol. Formula:
C7H7ClO2

M.W.:
158.58

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
1.69

Polar Surface Area:
30.21

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.58

DETAILS

ALA2252913

Name:
4-methyl-6-(prop-1-enyl)-2H-pyran-2-one

Mol. Formula:
C9H10O2

M.W.:
150.18

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
1.98

Polar Surface Area:
30.21

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.61

DETAILS

ALA2252912

Name:
4-methyl-6-(prop-1-en-2-yl)-2H-pyran-2-one

Mol. Formula:
C9H10O2

M.W.:
150.18

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
1.98

Polar Surface Area:
30.21

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.61

DETAILS

ALA2252911

Name:
6-(heptan-3-yl)-4-methyl-2H-pyran-2-one

Mol. Formula:
C13H20O2

M.W.:
208.30

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.63

Polar Surface Area:
30.21

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA2227776

Name:
(+/-)-Isousnic acid

Mol. Formula:
C18H16O7

M.W.:
344.32

24 activity values

6 unique targets

Type:
Small molecule

AlogP:
2.13

Polar Surface Area:
121.13

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA2227775

Name:
(+/-)-tetrahydro-4-methylene-5-oxo-2-tridecyl-3-furancarboxylic acid

Mol. Formula:
C19H32O4

M.W.:
324.46

25 activity values

7 unique targets

Type:
Small molecule

AlogP:
4.87

Polar Surface Area:
63.60

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA2227774

Name:
2-hydroxy-4-methoxy-3,6-dimethylbenzoic acid

Mol. Formula:
C10H12O4

M.W.:
196.20

24 activity values

6 unique targets

Type:
Small molecule

AlogP:
1.72

Polar Surface Area:
66.76

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA2227773

Name:
Baeomycesic acid

Mol. Formula:
C19H18O8

M.W.:
374.35

26 activity values

8 unique targets

Type:
Small molecule

AlogP:
2.76

Polar Surface Area:
130.36

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.41

DETAILS