Compounds

Type:
---

AlogP:
-0.79

Polar Surface Area:
81.95

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA5198563

Name:
4-C-Butyl-1,4-dideoxy-1,4-imino-L-arabinitol

Mol. Formula:
C9H19NO3

M.W.:
189.25

Type:
---

AlogP:
-0.77

Polar Surface Area:
72.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA5192700

Name:
4-C-Nonyl-1,4-dideoxy-1,4-imino-L-arabinitol

Mol. Formula:
C14H29NO3

M.W.:
259.39

Type:
---

AlogP:
1.18

Polar Surface Area:
72.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA5189075

Name:
4-C-Phenyl-1,4-dideoxy-1,4-imino-L-arabinitol

Mol. Formula:
C11H15NO3

M.W.:
209.25

Type:
---

AlogP:
-0.80

Polar Surface Area:
72.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA3621761

Name:
8-C-beta-D-glucopyranosylpinocembrin

Mol. Formula:
C21H22O9

M.W.:
418.40

4 activity values

Type:
Small molecule

AlogP:
0.32

Polar Surface Area:
156.91

HBA:
9

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA3311519

Name:
1-{4-(3,5-Difluorophenyl)butyl}-L-arabino-iminofur
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Mol. Formula:
C15H21F2NO3

M.W.:
301.33

7 activity values

Type:
Small molecule

AlogP:
0.73

Polar Surface Area:
72.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA3311518

Name:
1-{4-(4-Fluorophenyl)butyl}-L-arabino-iminofuranos
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Mol. Formula:
C15H22FNO3

M.W.:
283.34

Type:
Small molecule

AlogP:
0.59

Polar Surface Area:
72.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA3311517

Name:
1-{4-(4-Hydroxyphenyl)butyl}-L-arabino-iminofurano
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Mol. Formula:
C15H23NO4

M.W.:
281.35

Type:
Small molecule

AlogP:
0.16

Polar Surface Area:
92.95

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA3311516

Name:
1-{4-(p-Methoxyphenyl)butyl}-L-arabino-iminofurano
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Mol. Formula:
C16H25NO4

M.W.:
295.38

Type:
Small molecule

AlogP:
0.46

Polar Surface Area:
81.95

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA3311515

Name:
1-{4-(4-Methylphenyl)butyl}-L-arabino-iminofuranos
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Mol. Formula:
C16H25NO3

M.W.:
279.38

Type:
Small molecule

AlogP:
0.76

Polar Surface Area:
72.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA2259857

Name:
(E)-1-(4-hydroxybenzofuran-5-yl)-3-(4-methoxypheny
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Mol. Formula:
C18H14O4

M.W.:
294.31

Type:
Small molecule

AlogP:
4.04

Polar Surface Area:
59.67

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA2259850

Name:
(E)-1-(6-hydroxybenzofuran-5-yl)-3-(4-methoxypheny
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Mol. Formula:
C18H14O4

M.W.:
294.31

1 activity values

Type:
Small molecule

AlogP:
4.04

Polar Surface Area:
59.67

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA2238553

Name:
N'-(1-p-tolylethylidene)benzohydrazide

Cas Number:
22454-49-5

Mol. Formula:
C16H16N2O

M.W.:
252.32

1 activity values

Type:
Small molecule

AlogP:
3.15

Polar Surface Area:
41.46

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA2238552

Name:
4-bromo-2-(4-bromo-2-hydroxybenzylideneamino)pheny
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Mol. Formula:
C20H14Br2N2O2

M.W.:
474.15

Type:
Small molecule

AlogP:
6.12

Polar Surface Area:
65.18

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA2238550

Name:
N1,N2-bis(1-phenylethylidene)ethane-1,2-diamine

Cas Number:
142968-04-5

Mol. Formula:
C18H20N2

M.W.:
264.37

1 activity values

Type:
Small molecule

AlogP:
4.00

Polar Surface Area:
24.72

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA2236408

Name:
4-nitro-2-((4-nitrophenylimino)methyl)phenol

Mol. Formula:
C13H9N3O5

M.W.:
287.23

Type:
Small molecule

AlogP:
2.96

Polar Surface Area:
118.87

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA2236407

Name:
4-bromo-2-((4-methoxyphenylimino)methyl)phenol

Cas Number:
1227260-60-7

Mol. Formula:
C14H12BrNO2

M.W.:
306.16

Type:
Small molecule

AlogP:
3.91

Polar Surface Area:
41.82

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA2236405

Name:
4-bromo-2-((phenylimino)methyl)phenol

Cas Number:
15597-75-8

Mol. Formula:
C13H10BrNO

M.W.:
276.13

Type:
Small molecule

AlogP:
3.91

Polar Surface Area:
32.59

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA2236403

Name:
2-((4-methoxyphenylimino)methyl)phenol

Mol. Formula:
C14H13NO2

M.W.:
227.26

Type:
Small molecule

AlogP:
3.15

Polar Surface Area:
41.82

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA2159633

Name:
1,4-dideoxy-1,4-{(S)-[(2S,3S,4S,5R,6R)-2,4,5,6,7-p
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Mol. Formula:
C12H24O12S2

M.W.:
424.45

4 activity values