Compounds

Type:
Small molecule

AlogP:
4.60

Polar Surface Area:
3.24

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA541666

Name:
5-Ethoxycarbonyl-1-methyl-3,6-dihydro-2H-thiopyranium

Mol. Formula:
C9H15ClO2S

M.W.:
222.74

5 unique targets

Type:
Small molecule

AlogP:
1.13

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.48

DETAILS

ALA540136

Name:
5-Methoxycarbonyl-1-methyl-3,6-dihydro-2H-thiopyranium

Mol. Formula:
C8H13IO2S

M.W.:
300.16

5 unique targets

Type:
Small molecule

AlogP:
0.74

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.43

DETAILS

ALA248616

Name:
N-((1S,5R,6s)-3-benzyl-3-aza-bicyclo[3.1.0]hexan-6-yl)-2-hydroxy-2-phenylacShow More⌵

Mol. Formula:
C20H22N2O2

M.W.:
322.41

3 activity values

Type:
Small molecule

AlogP:
1.97

Polar Surface Area:
52.57

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA215180

Name:
(2R)-1-((2S,4R)-4-hydroxy-1-[3,3,3-tris(4-fluorophenyl)propanoyl]pyrrolidinShow More⌵

Mol. Formula:
C37H41F3N4O4

M.W.:
662.75

19 activity values

11 unique targets

Type:
Small molecule

AlogP:
3.90

Polar Surface Area:
101.98

HBA:
5

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA367128

Name:
(5'R)-5'-methyl-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]dioxolane]; (5'S)Show More⌵

Mol. Formula:
C20H34N2O4

M.W.:
366.50

5 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA175006

Name:
2'-methylspiro[4-azabicyclo[2.2.2]octane-2,4'-[1,3]dioxolane]

Mol. Formula:
C10H17NO2

M.W.:
183.25

6 unique targets

Type:
Small molecule

AlogP:
0.84

Polar Surface Area:
21.70

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.56

DETAILS

ALA118292

Name:
3-Methyl-1-(4-pyrrolidin-1-yl-but-2-ynyl)-pyrrolidin-2-one

Mol. Formula:
C13H20N2O

M.W.:
220.32

Type:
Small molecule

AlogP:
0.95

Polar Surface Area:
23.55

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.65

DETAILS

ALA118240

Name:
1-(4-Piperidin-1-yl-but-2-ynyl)-pyrrolidin-2-one

Mol. Formula:
C13H20N2O

M.W.:
220.32

Type:
Small molecule

AlogP:
1.10

Polar Surface Area:
23.55

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.65

DETAILS

ALA119985

Name:
(3S)-1-[4-(dimethylamino)but-2-yn-1-yl]-3-methylpyrrolidin-2-one

Mol. Formula:
C11H18N2O

M.W.:
194.28

Type:
Small molecule

AlogP:
0.42

Polar Surface Area:
23.55

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.59

DETAILS

ALA333107

Name:
4-Methyl-1-(4-pyrrolidin-1-yl-but-2-ynyl)-pyrrolidin-2-one

Mol. Formula:
C13H20N2O

M.W.:
220.32

Type:
Small molecule

AlogP:
0.95

Polar Surface Area:
23.55

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.65

DETAILS

ALA442206

Name:
1-(4-Dimethylamino-but-2-ynyl)-3-methyl-pyrrolidin-2-one

Mol. Formula:
C11H18N2O

M.W.:
194.28

Type:
Small molecule

AlogP:
0.42

Polar Surface Area:
23.55

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.59

DETAILS

ALA119615

Name:
(3R)-1-[4-(dimethylamino)but-2-yn-1-yl]-3-methylpyrrolidin-2-one

Mol. Formula:
C11H18N2O

M.W.:
194.28

Type:
Small molecule

AlogP:
0.42

Polar Surface Area:
23.55

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.59

DETAILS

ALA118949

Name:
1-(4-Dimethylamino-but-2-ynyl)-4-methyl-pyrrolidin-2-one

Mol. Formula:
C11H18N2O

M.W.:
194.28

6 activity values

Type:
Small molecule

AlogP:
0.42

Polar Surface Area:
23.55

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.59

DETAILS

ALA118700

Name:
3-Methyl-1-(4-pyrrolidin-1-yl-but-2-ynyl)-pyrrolidin-2-one

Mol. Formula:
C13H20N2O

M.W.:
220.32

Type:
Small molecule

AlogP:
0.95

Polar Surface Area:
23.55

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.65

DETAILS

ALA325473

Name:
Trimethyl-[4-(4-methyl-2-oxo-pyrrolidin-1-yl)-but-2-ynyl]-ammonium iodide

Mol. Formula:
C12H21IN2O

M.W.:
336.22

6 activity values

Type:
Small molecule

AlogP:
0.56

Polar Surface Area:
20.31

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.48

DETAILS

ALA120706

Name:
1-(4-Dimethylamino-but-2-ynyl)-4-methyl-pyrrolidin-2-one

Mol. Formula:
C11H18N2O

M.W.:
194.28

6 activity values

Type:
Small molecule

AlogP:
0.42

Polar Surface Area:
23.55

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.59

DETAILS

ALA119508

Name:
Trimethyl-[4-(4-methyl-2-oxo-pyrrolidin-1-yl)-but-2-ynyl]-ammonium iodide

Mol. Formula:
C12H21IN2O

M.W.:
336.22

Type:
Small molecule

AlogP:
0.56

Polar Surface Area:
20.31

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.48

DETAILS

ALA331556

Name:
4-Methyl-1-(4-pyrrolidin-1-yl-but-2-ynyl)-pyrrolidin-2-one

Mol. Formula:
C13H20N2O

M.W.:
220.32

Type:
Small molecule

AlogP:
0.95

Polar Surface Area:
23.55

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.65

DETAILS

ALA326990

Name:
(4-{2-[4-(4-Methoxy-benzenesulfonyl)-phenyl]-[1,3]dioxolan-2-yl}-[1,4']bipiShow More⌵

Mol. Formula:
C34H41N3O6S

M.W.:
619.78

4 activity values