Compounds

Type:
Small molecule

AlogP:
1.75

Polar Surface Area:
46.01

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.82

DETAILS

ALA3246573

Name:
threo-1,2-di(pyridin-3-yl)propan-1-ol

Mol. Formula:
C13H14N2O

M.W.:
214.27

Type:
Small molecule

AlogP:
2.31

Polar Surface Area:
46.01

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.85

DETAILS

ALA3246572

Name:
2,2-diphenyl-1-(pyridin-3-yl)ethanol

Mol. Formula:
C19H17NO

M.W.:
275.35

Type:
Small molecule

AlogP:
3.95

Polar Surface Area:
33.12

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3246571

Name:
1,2-diphenyl-2-(pyridin-3-yl)ethanol

Mol. Formula:
C19H17NO

M.W.:
275.35

Type:
Small molecule

AlogP:
3.95

Polar Surface Area:
33.12

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3246570

Name:
Rac-2-phenyl-1,2-di(pyridin-3-yl)ethanol

Mol. Formula:
C18H16N2O

M.W.:
276.34

Type:
Small molecule

AlogP:
3.34

Polar Surface Area:
46.01

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA3246569

Name:
2-phenyl-1-(pyridin-3-yl)propan-1-one

Cas Number:
62144-15-4

Mol. Formula:
C14H13NO

M.W.:
211.26

Type:
Small molecule

AlogP:
3.07

Polar Surface Area:
29.96

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3246568

Name:
2-phenyl-1-(pyridin-3-yl)ethanone

Cas Number:
14627-92-0

Mol. Formula:
C13H11NO

M.W.:
197.24

Type:
Small molecule

AlogP:
2.51

Polar Surface Area:
29.96

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.71

DETAILS

ALA3246567

Name:
2,2-diphenyl-1-(pyridin-3-yl)ethanone

Cas Number:
60148-01-8

Mol. Formula:
C19H15NO

M.W.:
273.33

Type:
Small molecule

AlogP:
4.10

Polar Surface Area:
29.96

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3246566

Name:
1,2-diphenyl-2-(pyridin-3-yl)ethanone

Cas Number:
62144-14-3

Mol. Formula:
C19H15NO

M.W.:
273.33

Type:
Small molecule

AlogP:
4.10

Polar Surface Area:
29.96

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3246565

Name:
2-phenyl-1,2-di(pyridin-3-yl)ethanone

Mol. Formula:
C18H14N2O

M.W.:
274.32

Type:
Small molecule

AlogP:
3.49

Polar Surface Area:
42.85

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA1908235

Name:
18-Vinylprogesterone (18-VP)

Mol. Formula:
C23H32O2

M.W.:
340.51

1 activity values

Type:
Small molecule

AlogP:
5.28

Polar Surface Area:
34.14

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA177274

Name:
8-[1-(3H-Imidazol-4-yl)-meth-(Z)-ylidene]-5,6,7,8-
Show More⌵

Mol. Formula:
C15H13N3

M.W.:
235.29

Type:
Small molecule

AlogP:
3.16

Polar Surface Area:
52.47

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA177413

Name:
8-[1-(3H-Imidazol-4-yl)-meth-(E)-ylidene]-5,6,7,8-
Show More⌵

Mol. Formula:
C15H13N3

M.W.:
235.29

Type:
Small molecule

AlogP:
3.16

Polar Surface Area:
52.47

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA178036

Name:
5-Indan-(1Z)-ylidenemethyl-1H-imidazole

Mol. Formula:
C13H12N2

M.W.:
196.25

Type:
Small molecule

AlogP:
2.90

Polar Surface Area:
28.68

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.75

DETAILS

ALA367719

Name:
5-[3,4-Dihydro-2H-naphthalen-(1Z)-ylidenemethyl]-1
Show More⌵

Mol. Formula:
C14H14N2

M.W.:
210.28

Type:
Small molecule

AlogP:
3.29

Polar Surface Area:
28.68

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA362187

Name:
5-[3,4-Dihydro-2H-naphthalen-(1E)-ylidenemethyl]-1
Show More⌵

Mol. Formula:
C14H14N2

M.W.:
210.28

Type:
Small molecule

AlogP:
3.29

Polar Surface Area:
28.68

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA174579

Name:
5-[5-Bromo-indan-(1Z)-ylidenemethyl]-1H-imidazole

Mol. Formula:
C13H11BrN2

M.W.:
275.15

Type:
Small molecule

AlogP:
3.66

Polar Surface Area:
28.68

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA175144

Name:
5-[7-Chloro-3,4-dihydro-2H-naphthalen-(1E)-ylidene
Show More⌵

Mol. Formula:
C14H13ClN2

M.W.:
244.72

Type:
Small molecule

AlogP:
3.94

Polar Surface Area:
28.68

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA175091

Name:
1-[1-(1H-Imidazol-2-yl)-meth-(Z)-ylidene]-indan-5-
Show More⌵

Mol. Formula:
C14H11N3

M.W.:
221.26

Type:
Small molecule

AlogP:
2.77

Polar Surface Area:
52.47

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.80

DETAILS

ALA177921

Name:
1-[1-(3H-Imidazol-4-yl)-meth-(E)-ylidene]-indan-5-
Show More⌵

Mol. Formula:
C14H11N3

M.W.:
221.26