Compounds

Type:
Small molecule

AlogP:
1.05

Polar Surface Area:
76.07

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA2286359

Name:
(+)-Isoaltholactone

Mol. Formula:
C13H12O4

M.W.:
232.24

Type:
Small molecule

AlogP:
0.97

Polar Surface Area:
55.76

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA2286358

Name:
ent-isoaltholactone

Mol. Formula:
C13H12O4

M.W.:
232.24

Type:
Small molecule

AlogP:
0.97

Polar Surface Area:
55.76

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA2286357

Name:
(2R,3R,3aS,7aR)-3-hydroxy-2-phenyl-3,3a-dihydro-2H
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Mol. Formula:
C13H12O4

M.W.:
232.24

Type:
Small molecule

AlogP:
0.97

Polar Surface Area:
55.76

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA2286356

Name:
(2R,3S,3aS,7aR)-3-hydroxy-2-phenyl-3,3a-dihydro-2H
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Mol. Formula:
C13H12O4

M.W.:
232.24

Type:
Small molecule

AlogP:
0.97

Polar Surface Area:
55.76

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA2270348

Name:
erythro-(2S)-1-cyano-2-hydroxy-3,4-epithiobutane

Mol. Formula:
C5H7NOS

M.W.:
129.18

6 activity values

Type:
Small molecule

AlogP:
0.38

Polar Surface Area:
44.02

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.55

DETAILS

ALA2270347

Name:
(2S)-1-cyano-2-hydroxy-3-butene

Cas Number:
6071-81-4

Mol. Formula:
C5H7NO

M.W.:
97.12

6 activity values

Type:
Small molecule

AlogP:
0.45

Polar Surface Area:
44.02

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.51

DETAILS

ALA2270346

Name:
threo-(2S)-1-cyano-2-hydroxy-3,4-epithiobutane

Mol. Formula:
C5H7NOS

M.W.:
129.18

8 activity values

Type:
Small molecule

AlogP:
0.38

Polar Surface Area:
44.02

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.55

DETAILS

ALA2270298

Name:
(3aS,6aS,9aS,9bS)-9a-hydroxy-3,6,9-trimethylenedec
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Mol. Formula:
C15H18O3

M.W.:
246.31

Type:
Small molecule

AlogP:
2.13

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.40

DETAILS

ALA2270293

Name:
(3R,3aS,6aR,8R,9aR,9bS)-8-hydroxy-3-(hydroxymethyl
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Mol. Formula:
C15H20O4

M.W.:
264.32

Type:
Small molecule

AlogP:
1.04

Polar Surface Area:
66.76

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA2270095

Name:
(3S,3aS,6aR,8R,9aS,9bS)-6a,8,9a-trihydroxy-3-methy
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Mol. Formula:
C15H20O5

M.W.:
280.32

Type:
Small molecule

AlogP:
0.30

Polar Surface Area:
86.99

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2270094

Name:
(3S,3aS,6aS,8R,9aS,9bS)-8,9a-dihydroxy-3-methyl-6,
Show More⌵

Mol. Formula:
C15H20O4

M.W.:
264.32

Type:
Small molecule

AlogP:
1.18

Polar Surface Area:
66.76

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA2269161

Name:
Acetylsenkirkine

Mol. Formula:
C21H29NO7

M.W.:
407.46

11 activity values

Type:
Small molecule

AlogP:
1.58

Polar Surface Area:
99.21

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA2269159

Name:
acetylusaramine

Mol. Formula:
C20H27NO7

M.W.:
393.44

10 activity values

Type:
Small molecule

AlogP:
0.74

Polar Surface Area:
102.37

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA2269158

Name:
Erucifoline

Mol. Formula:
C18H23NO6

M.W.:
349.38

10 activity values

Type:
Small molecule

AlogP:
0.33

Polar Surface Area:
88.60

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA2269140

Name:
3'-Methoxy-2,4'-oxyneolign-9,9'-dioic acid

Mol. Formula:
C19H20O6

M.W.:
344.36

Type:
Small molecule

AlogP:
3.52

Polar Surface Area:
93.06

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA2269139

Name:
3,3',5,5'-Tetramethoxy-4,4'-oxyneolign-9,9'-dioic
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Mol. Formula:
C22H26O9

M.W.:
434.44

Type:
Small molecule

AlogP:
3.55

Polar Surface Area:
120.75

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA2269138

Name:
3,3',5-Trimethoxy-4,4'-oxyneolign-9,9'-dioic acid

Mol. Formula:
C21H24O8

M.W.:
404.42

3 activity values

Type:
Small molecule

AlogP:
3.54

Polar Surface Area:
111.52

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA2269137

Name:
Dimethyl 3-methoxy-4,4'-oxyneolign-9,9'-dioate

Mol. Formula:
C21H24O6

M.W.:
372.42

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
71.06

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA2269136

Name:
3-Methoxy-4,4'-oxyneolign-9,9'-dioic acid

Mol. Formula:
C19H20O6

M.W.:
344.36