Compounds

6 unique targets

Type:
Small molecule

AlogP:
2.41

Polar Surface Area:
173.94

HBA:
9

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA440794

Name:
2-[(10R,13R,17R)-17-((R)-1,5-Dimethyl-hexyl)-10,13
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Mol. Formula:
C30H48O4

M.W.:
472.71

Type:
Small molecule

AlogP:
7.43

Polar Surface Area:
74.60

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA27564

Name:
Sodium salt (2R,4R,5R)-5-acetylamino-2-[(9S,14S,17
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Mol. Formula:
C38H62NNaO9

M.W.:
699.90

Type:
Small molecule

AlogP:
4.56

Polar Surface Area:
165.78

HBA:
8

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA284551

Name:
Sialic Acid-Lipid conjugate

Mol. Formula:
C42H70NNaO11

M.W.:
788.01

Type:
Small molecule

AlogP:
4.94

Polar Surface Area:
184.24

HBA:
10

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA280016

Name:
Sodium salt (2R,4R,5R)-5-acetylamino-2-(3-hexadecy
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Mol. Formula:
C31H58NNaO11

M.W.:
643.79

Type:
Small molecule

AlogP:
3.01

Polar Surface Area:
184.24

HBA:
10

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
27

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA414801

Name:
Sialic Acid-Lipid conjugate

Mol. Formula:
C77H128N3Na3O34

M.W.:
1708.83

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA288322

Name:
Sodium salt 5-acetylamino-2-hexadecyloxy-4-hydroxy
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Mol. Formula:
C27H50NNaO9

M.W.:
555.69

Type:
Small molecule

AlogP:
2.63

Polar Surface Area:
165.78

HBA:
8

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
21

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA22878

Name:
2,2-Dimethyl-2,3,4,6-tetrahydro-pyrano[3,2-c]quino
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Cas Number:
6391-66-8

Mol. Formula:
C14H15NO2

M.W.:
229.28

Type:
Small molecule

AlogP:
3.04

Polar Surface Area:
42.35

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA22966

Name:
2,2,6-Trimethyl-2,3,4,6-tetrahydro-pyrano[3,2-c]qu
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Mol. Formula:
C15H17NO2

M.W.:
243.31

40 activity values

28 unique targets

Type:
Small molecule

AlogP:
2.64

Polar Surface Area:
31.23

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.71

DETAILS

ALA23022

Name:
9-Methoxy-2,2,6-trimethyl-2,3,4,6-tetrahydro-pyran
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Mol. Formula:
C16H19NO3

M.W.:
273.33

9 activity values

Type:
Small molecule

AlogP:
2.65

Polar Surface Area:
40.46

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA21622

Name:
2-(1-Hydroxy-1-methyl-ethyl)-5-methyl-3,5-dihydro-
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Mol. Formula:
C15H17NO3

M.W.:
259.31

Type:
Small molecule

AlogP:
1.61

Polar Surface Area:
51.46

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA278127

Name:
2,2-Dimethyl-9-nitro-2,3,4,6-tetrahydro-pyrano[3,2
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Mol. Formula:
C14H14N2O4

M.W.:
274.28

Type:
Small molecule

AlogP:
2.95

Polar Surface Area:
85.49

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA25489

Name:
2,2,6-Trimethyl-9-nitro-2,3,4,6-tetrahydro-pyrano[
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Mol. Formula:
C15H16N2O4

M.W.:
288.30

Type:
Small molecule

AlogP:
2.55

Polar Surface Area:
74.37

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA22783

Name:
Sodium salt 2-isopropyl-8-methoxy-5-methyl-4-oxo-4
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Mol. Formula:
C16H16NNaO6S

M.W.:
373.36

Type:
Small molecule

AlogP:
2.66

Polar Surface Area:
98.74

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA23004

Name:
Thiosulfuric acid S-(2,2-dimethyl-10-oxo-3,4,9,10-
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Mol. Formula:
C14H15NO5S2

M.W.:
341.41

Type:
Small molecule

AlogP:
2.56

Polar Surface Area:
96.72

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA279711

Name:
3-Hydroxy-2,2,9-trimethyl-2,3,4,9-tetrahydro-1-oxa
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Cas Number:
7688-58-6

Mol. Formula:
C15H17NO3

M.W.:
259.31

Type:
Small molecule

AlogP:
1.61

Polar Surface Area:
51.46

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA282002

Name:
2-(1-Hydroxy-1-methyl-ethyl)-8-methoxy-5-methyl-3,
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Cas Number:
76030-56-3

Mol. Formula:
C16H19NO4

M.W.:
289.33

Type:
Small molecule

AlogP:
1.62

Polar Surface Area:
60.69

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA277637

Name:
2-Isopropyl-5-methyl-5H-furo[3,2-c]quinolin-4-one

Mol. Formula:
C15H15NO2

M.W.:
241.29

6 activity values

Type:
Small molecule

AlogP:
3.41

Polar Surface Area:
35.14

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA277417

Name:
2-Isopropyl-8-methoxy-5-methyl-5H-furo[3,2-c]quino
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Mol. Formula:
C16H17NO3

M.W.:
271.32

9 activity values

Type:
Small molecule

AlogP:
3.42

Polar Surface Area:
44.37

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA25442

Name:
2-(1-Hydroxy-1-methyl-ethyl)-5-methyl-8-nitro-3,5-
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Mol. Formula:
C15H16N2O5

M.W.:
304.30