Compounds

Type:
Small molecule

AlogP:
1.41

Polar Surface Area:
143.58

HBA:
10

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA1257034

Name:
sodium (2-(6-((octadec-7-enyloxy)carbonylamino)-9H
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Mol. Formula:
C27H44N5Na2O6P

M.W.:
611.63

Type:
Small molecule

AlogP:
6.56

Polar Surface Area:
148.69

HBA:
8

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
22

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA1257009

Name:
sodium (2-(6-octadec-9-enamido-9H-purin-9-yl)ethox
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Mol. Formula:
C26H42N5Na2O5P

M.W.:
581.61

Type:
Small molecule

AlogP:
5.95

Polar Surface Area:
139.46

HBA:
7

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
21

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA1256626

Name:
Synadenol

Mol. Formula:
C10H11N5O

M.W.:
217.23

Type:
Small molecule

AlogP:
0.21

Polar Surface Area:
89.85

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA496672

Name:
(2S,3S,4S,5R)-3,4,5,6-tetrahydroxytetrahydro-2H-py
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Cas Number:
10133-02-5

Mol. Formula:
C6H10O7

M.W.:
194.14

Type:
Small molecule

AlogP:
-3.13

Polar Surface Area:
127.45

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA489209

Name:
(2R,3S,4R,5S)-3,4,5-triacetoxy-2-(acetoxymethyl)te
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Cas Number:
13121-62-5

Mol. Formula:
C14H20O9

M.W.:
332.31

Type:
Small molecule

AlogP:
-0.26

Polar Surface Area:
114.43

HBA:
9

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA490223

Name:
(2R,3R,4R,5S)-3,4,5-triacetoxy-2-(acetoxymethyl)te
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Cas Number:
13137-69-4

Mol. Formula:
C14H20O9

M.W.:
332.31

Type:
Small molecule

AlogP:
-0.26

Polar Surface Area:
114.43

HBA:
9

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA490226

Name:
(2S,3R,4S,5R,6R)-methyl 3,4,5,6-tetrahydroxytetrah
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Cas Number:
18490-93-2

Mol. Formula:
C7H12O7

M.W.:
208.17

Type:
Small molecule

AlogP:
-3.04

Polar Surface Area:
116.45

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA509311

Name:
(3S,4R)-5-((S)-1,2-dihydroxyethyl)-3,4-dihydroxydi
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Mol. Formula:
C6H10O6

M.W.:
178.14

Type:
Small molecule

AlogP:
-3.01

Polar Surface Area:
107.22

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA490224

Name:
(2S,3R,4S,5S,6S)-6-(methoxycarbonyl)tetrahydro-2H-
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Cas Number:
7355-18-2

Mol. Formula:
C15H20O11

M.W.:
376.31

Type:
Small molecule

AlogP:
-0.76

Polar Surface Area:
140.73

HBA:
11

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA490225

Name:
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(nonyloxy)tet
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Cas Number:
69984-73-2

Mol. Formula:
C15H30O6

M.W.:
306.40

8 activity values