Compounds

Type:
Small molecule

AlogP:
3.16

Polar Surface Area:
90.76

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA4169991

Name:
N-(N-(3-chlorobenzyl)carbamimidoyl)-3,5,6-trimethy
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Mol. Formula:
C16H18ClN5O

M.W.:
331.81

2 activity values

Type:
Small molecule

AlogP:
2.51

Polar Surface Area:
90.76

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4159351

Name:
3,5,6-trimethyl-N-(N-methylcarbamimidoyl)pyrazine-
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Mol. Formula:
C10H15N5O

M.W.:
221.26

1 activity values

Type:
Small molecule

AlogP:
0.29

Polar Surface Area:
90.76

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3133503

Name:
(R)-(3,5,6-trimethylpyrazin-2-yl)methyl 5-(1,2-dit
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Mol. Formula:
C16H24N2O2S2

M.W.:
340.51

11 activity values

Type:
Small molecule

AlogP:
4.16

Polar Surface Area:
52.08

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA2442203

Name:
(2R,3R,4S,5S)-6-((3S,4aR,6aR,6bS,8aS,12aS,14bR)-8a
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Mol. Formula:
C58H92O26

M.W.:
1205.35

3 activity values

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2442202

Name:
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-((3S,6aR,6bS,8aR,
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Cas Number:
145826-48-8

Mol. Formula:
C43H66O16

M.W.:
838.99

3 activity values

Type:
Small molecule

AlogP:
1.56

Polar Surface Area:
259.20

HBA:
15

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA2442201

Name:
(2S,3S,4S,5R)-6-((3S,4S,6aR,6bR,8aS,12aS,14aR,14bR
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Mol. Formula:
C75H118O39

M.W.:
1643.73

6 activity values

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2442200

Name:
Primulic acid 1

Mol. Formula:
C54H88O23

M.W.:
1105.28

4 activity values

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2442199

Name:
(2S,3S,4S,5R)-6-((3S,4S,4aR,6aR,6bS,8R,8aR,14aR,14
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Mol. Formula:
C70H110O37

M.W.:
1543.61

3 activity values

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2332788

Name:
3-O-beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyr
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Mol. Formula:
C75H118O41

M.W.:
1675.73

2 activity values

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2332787

Name:
3-O-beta-D-xylopyranosyl-(1->3)-[beta-D-galactopyr
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Mol. Formula:
C81H128O45

M.W.:
1821.87

2 activity values

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2024316

Name:
Glycyrrhizinic acid ammonium salt hydrate

Mol. Formula:
C42H69NO16

M.W.:
844.01

4 activity values

Type:
Small molecule

AlogP:
2.15

Polar Surface Area:
249.97

HBA:
13

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA1909825

Name:
(E)-3-(3,5-dibromo-4-((3,5,6-trimethylpyrazin-2-yl
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Mol. Formula:
C17H16Br2N2O3

M.W.:
456.13

Type:
Small molecule

AlogP:
4.60

Polar Surface Area:
72.31

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA1909824

Name:
(E)-3-(3,5-dibromo-2-((3,5,6-trimethylpyrazin-2-yl
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Mol. Formula:
C17H16Br2N2O3

M.W.:
456.13

Type:
Small molecule

AlogP:
4.60

Polar Surface Area:
72.31

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA1909717

Name:
(E)-3-(5-chloro-2-((3,5,6-trimethylpyrazin-2-yl)me
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Mol. Formula:
C17H17ClN2O3

M.W.:
332.79

Type:
Small molecule

AlogP:
3.73

Polar Surface Area:
72.31

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA1909716

Name:
(E)-3-(3-methoxy-2-((3,5,6-trimethylpyrazin-2-yl)m
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Mol. Formula:
C18H20N2O4

M.W.:
328.37

Type:
Small molecule

AlogP:
3.09

Polar Surface Area:
81.54

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA1909715

Name:
(E)-3-(2-((3,5,6-trimethylpyrazin-2-yl)methoxy)phe
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Mol. Formula:
C17H18N2O3

M.W.:
298.34

Type:
Small molecule

AlogP:
3.08

Polar Surface Area:
72.31

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA1909714

Name:
(E)-3-(3-((3,5,6-trimethylpyrazin-2-yl)methoxy)phe
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Mol. Formula:
C17H18N2O3

M.W.:
298.34

11 activity values

Type:
Small molecule

AlogP:
3.08

Polar Surface Area:
72.31

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA1909643

Name:
(E)-3-(3,5-dimethoxy-4-((3,5,6-trimethylpyrazin-2-
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Mol. Formula:
C19H22N2O5

M.W.:
358.39

Type:
Small molecule

AlogP:
3.10

Polar Surface Area:
90.77

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA1909713

Name:
(E)-3-(3-methoxy-4-((3,5,6-trimethylpyrazin-2-yl)m
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Mol. Formula:
C18H20N2O4

M.W.:
328.37