Compounds

ALA2251843

Name:
Prosulfocarb

Cas Number:
52888-80-9

Mol. Formula:
C14H21NOS

M.W.:
251.39

31 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.16

Polar Surface Area:
20.31

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA2229605

Name:
(+/-)-exo-4-Isopropyl-1-methyl-7-oxabicyclo[2.2.1]
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Mol. Formula:
C14H24O3

M.W.:
240.34

18 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.07

Polar Surface Area:
35.53

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA2229604

Name:
(+/-)-exo-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan
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Mol. Formula:
C10H18O2

M.W.:
170.25

18 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.71

Polar Surface Area:
29.46

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.60

DETAILS

ALA2229603

Name:
(+/-)-exo-4-isopropyl-4-methyl-7-oxabicyclo[2.2.1]
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Mol. Formula:
C10H18O2

M.W.:
170.25

18 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.71

Polar Surface Area:
29.46

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.65

DETAILS

ALA2229602

Name:
(1R,6R)-1,3,3-trimethyl-2-oxabicyclo-[2.2.2]octan-
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Mol. Formula:
C10H18O2

M.W.:
170.25

18 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.71

Polar Surface Area:
29.46

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.60

DETAILS

ALA2229601

Name:
(+/-)-exo-4-Isopropyl-1-methyl-7-oxabicyclo[2.2.1]
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Mol. Formula:
C12H20O3

M.W.:
212.29

18 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.29

Polar Surface Area:
35.53

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.66

DETAILS

ALA2229600

Name:
(+/-)-exo-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan
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Mol. Formula:
C12H20O3

M.W.:
212.29

18 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.29

Polar Surface Area:
35.53

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.63

DETAILS

ALA2229599

Name:
(+/-)-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-5-o
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Cas Number:
101221-23-2

Mol. Formula:
C10H16O2

M.W.:
168.24

19 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.92

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.55

DETAILS

ALA2229598

Name:
(+/-)-exo-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan
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Mol. Formula:
C16H28O3

M.W.:
268.40

20 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
35.53

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA2229484

Name:
(+/-)-exo-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan
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Mol. Formula:
C16H28O3

M.W.:
268.40

18 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.85

Polar Surface Area:
35.53

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA2229483

Name:
(+/-)-exo-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan
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Mol. Formula:
C14H24O3

M.W.:
240.34

18 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.07

Polar Surface Area:
35.53

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA2229482

Name:
(+/-)-exo-4-Isopropyl-1-methyl-7-oxabicyclo[2.2.1]
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Mol. Formula:
C17H22O3

M.W.:
274.36

19 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.58

Polar Surface Area:
35.53

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA2229481

Name:
(+/-)-exo-4-Isopropyl-1-methyl-7-oxabicyclo[2.2.1]
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Mol. Formula:
C16H28O3

M.W.:
268.40

16 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.85

Polar Surface Area:
35.53

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA2229479

Name:
(+/-)-exo-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan
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Mol. Formula:
C17H22O3

M.W.:
274.36

18 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.58

Polar Surface Area:
35.53

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA1232385

Name:
t-butylacetic acid

Cas Number:
1070-83-3

Mol. Formula:
C6H12O2

M.W.:
116.16

20 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.51

Polar Surface Area:
37.30

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.56

DETAILS

ALA1231862

Name:
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane

Mol. Formula:
C10H18O

M.W.:
154.25

Type:
Small molecule

AlogP:
2.74

Polar Surface Area:
9.23

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.52

DETAILS