Compounds

Type:
Unknown

AlogP:
3.09

Polar Surface Area:
95.70

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA4567127

Name:
3,4-bis(benzyloxy)-5-(2-(4-(4-bromophenyl)-1H-1,2,3-triazol-1-yl)ethylideneShow More⌵

Mol. Formula:
C28H22BrN3O4

M.W.:
544.41

Type:
Unknown

AlogP:
5.79

Polar Surface Area:
75.47

HBA:
7

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4566092

Name:
2,3-O,O-dibenzyl-6-deoxy-6-(4-trimethylsilyl-1,2,3-triazol-1-yl)-L-ascorbicShow More⌵

Mol. Formula:
C25H29N3O5Si

M.W.:
479.61

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4538303

Name:
3,4-bis(benzyloxy)-5-(2-(4-(4-methoxyphenyl)-1H-1,2,3-triazol-1-yl)ethylideShow More⌵

Mol. Formula:
C29H25N3O5

M.W.:
495.54

Type:
Unknown

AlogP:
5.04

Polar Surface Area:
84.70

HBA:
8

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA4532325

Name:
2,3-O,O-dibenzyl-6-(4-tert-butyl-1,2,3-triazol-1-yl)-6-deoxy-L-ascorbic aciShow More⌵

Mol. Formula:
C26H29N3O5

M.W.:
463.53

Type:
Unknown

AlogP:
3.51

Polar Surface Area:
95.70

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4518370

Name:
3,4-bis(benzyloxy)-5-(2-(4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl)ethylidenShow More⌵

Mol. Formula:
C24H23N3O5

M.W.:
433.46

Type:
Unknown

AlogP:
2.90

Polar Surface Area:
95.70

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4517740

Name:
2,3-O,O-dibenzyl-6-(4-butyl-1,2,3-triazol-1-yl)-6-deoxy-L-ascorbic acid

Mol. Formula:
C26H29N3O5

M.W.:
463.53

Type:
Unknown

AlogP:
3.55

Polar Surface Area:
95.70

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA4475221

Name:
3,4-bis(benzyloxy)-5-(2-(4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl)ethylShow More⌵

Mol. Formula:
C28H21F2N3O4

M.W.:
501.49

Type:
Unknown

AlogP:
5.31

Polar Surface Area:
75.47

HBA:
7

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA4470222

Name:
2,3-O,O-dibenzyl-6-(4-decyl-1,2,3-triazol-1-yl)-6-deoxy-L-ascorbic acid

Mol. Formula:
C32H41N3O5

M.W.:
547.70

37 activity values

Type:
Unknown

AlogP:
5.89

Polar Surface Area:
95.70

HBA:
8

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA4465508

Name:
3,4-bis(benzyloxy)-5-(2-(4-tert-butyl-1H-1,2,3-triazol-1-yl)ethylidene)furaShow More⌵

Mol. Formula:
C26H27N3O4

M.W.:
445.52

Type:
Unknown

AlogP:
4.66

Polar Surface Area:
75.47

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA4457582

Name:
3,4-bis(benzyloxy)-5-(2-(4-(2-methoxyphenyl)-1H-1,2,3-triazol-1-yl)ethylideShow More⌵

Mol. Formula:
C29H25N3O5

M.W.:
495.54

Type:
Unknown

AlogP:
5.04

Polar Surface Area:
84.70

HBA:
8

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA4451587

Name:
3,4-bis(benzyloxy)-5-(2-(4-(3-hydroxyphenyl)-1H-1,2,3-triazol-1-yl)ethylideShow More⌵

Mol. Formula:
C28H23N3O5

M.W.:
481.51

Type:
Unknown

AlogP:
4.74

Polar Surface Area:
95.70

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA1077036

Name:
1-(4-Hydroxy-3-methoxyphenyl)-7-(4-O-ethyl-O-folyl-3-methoxyphenyl)-1,6-hepShow More⌵

Mol. Formula:
C42H41N7O12

M.W.:
835.83

42 activity values

23 unique targets

Type:
Small molecule

AlogP:
3.47

Polar Surface Area:
284.34

HBA:
16

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
21

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA1077035

Name:
1,7-Bis-[(4-hydroxy-3-methoxyphenyl)]-1,6-heptadiene-C4-ethyl-O-folyl-3,5-dShow More⌵

Mol. Formula:
C42H41N7O12

M.W.:
835.83

46 activity values

27 unique targets

Type:
Small molecule

AlogP:
3.41

Polar Surface Area:
295.34

HBA:
16

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA396823

Name:
1,5-bis{(R)-[1,4]dioxan-2-yl}pentan-2-one

Mol. Formula:
C13H22O5

M.W.:
258.31

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.95

Polar Surface Area:
53.99

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA232899

Name:
1,5-bis{(R)-[1,4]dioxan-2-yl}pentane

Mol. Formula:
C13H24O4

M.W.:
244.33

Type:
Small molecule

AlogP:
1.77

Polar Surface Area:
36.92

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA232898

Name:
1-{(R)-[1,4]dioxane-2-yl}ethan-1-ol

Mol. Formula:
C6H12O3

M.W.:
132.16

Type:
Small molecule

AlogP:
-0.22

Polar Surface Area:
38.69

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.54

DETAILS

ALA232897

Name:
(R)-3-([1,4]dioxan-2-yl)propan-1-ol

Mol. Formula:
C7H14O3

M.W.:
146.19

Type:
Small molecule

AlogP:
0.17

Polar Surface Area:
38.69

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.62

DETAILS

ALA396578

Name:
(R)-2-(2-[1,3]dithian-2-yl-ethyl)-[1,4]dioxane

Mol. Formula:
C10H18O2S2

M.W.:
234.39

Type:
Small molecule

AlogP:
2.38

Polar Surface Area:
18.46

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA396577

Name:
(S)-2-[1,4]dioxan-2-yl-ethanol

Mol. Formula:
C6H12O3

M.W.:
132.16