Compounds

ALA5269800

Name:
3-hydroxy-6-methyl-2-(piperidin-1-ylmethyl)-4H-pyran-4-one

Mol. Formula:
C12H17NO3

M.W.:
223.27

Type:
---

AlogP:
1.64

Polar Surface Area:
53.68

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA5269350

Name:
(2S,2'S)-(ethane-1,2-diylbis(azanediyl))bis(butane-2,1-diyl) dicyclobutanecShow More⌵

Mol. Formula:
C20H38Cl2N2O4

M.W.:
441.44

Type:
---

AlogP:
2.41

Polar Surface Area:
76.66

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA5268634

Name:
Deoxysolabiomycin B

Mol. Formula:
C38H63N11O10S

M.W.:
866.06

Type:
---

AlogP:
-1.67

Polar Surface Area:
332.00

HBA:
11

HBD:
12

#RO5 Violations:
3

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA5268268

Name:
3-hydroxy-2-((4-(4-hydroxyphenyl)piperidin-1-yl)methyl)-6-methyl-4H-pyran-4Show More⌵

Mol. Formula:
C18H21NO4

M.W.:
315.37

Type:
---

AlogP:
2.74

Polar Surface Area:
73.91

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA5268241

Name:
2-((2,6-dimethylpiperidin-1-yl)methyl)-3-hydroxy-6-methyl-4H-pyran-4-one

Mol. Formula:
C14H21NO3

M.W.:
251.33

Type:
---

AlogP:
2.42

Polar Surface Area:
53.68

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA5267868

Name:
(2S,2'S)-(ethane-1,2-diylbis(azanediyl))bis(butane-2,1-diyl) bis(2-ethylbutShow More⌵

Mol. Formula:
C22H46Cl2N2O4

M.W.:
473.53

Type:
---

AlogP:
3.68

Polar Surface Area:
76.66

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA5281822

Name:
(2S,2'S)-(ethane-1,2-diylbis(azanediyl))bis(butane-2,1-diyl) bis(2-methylprShow More⌵

Mol. Formula:
C18H38Cl2N2O4

M.W.:
417.42

Type:
---

AlogP:
2.12

Polar Surface Area:
76.66

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA5281507

Name:
3-hydroxy-6-methyl-2-((4-propylpiperidin-1-yl)methyl)-4H-pyran-4-one

Mol. Formula:
C15H23NO3

M.W.:
265.35

Type:
---

AlogP:
2.67

Polar Surface Area:
53.68

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA5280253

Name:
Capuramycin

Mol. Formula:
C23H31N5O12

M.W.:
569.52

Type:
---

AlogP:
-4.57

Polar Surface Area:
253.76

HBA:
13

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA5279392

Name:
N-(4,4-difluorocyclohexyl)-2-[(5-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]aShow More⌵

Mol. Formula:
C16H16F3N3O2S

M.W.:
371.38

Type:
---

AlogP:
2.85

Polar Surface Area:
74.85

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA5279200

Name:
8-hydroxy-3a1H-indolo[3,2,1-de][1,5]naphthyridin-6(11bH)-one

Mol. Formula:
C14H10N2O2

M.W.:
238.25

Type:
---

AlogP:
1.73

Polar Surface Area:
52.90

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.75

DETAILS

ALA5278702

Name:
(16S,12S,14S,15R)-3-hexyl-12,14-dihydroxy-15-methyl-6-((1S,2R,3S,4S)-1,2,4-Show More⌵

Mol. Formula:
C35H53NO7S

M.W.:
631.88

Type:
---

AlogP:
5.77

Polar Surface Area:
140.34

HBA:
9

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA5278219

Name:
3-hydroxy-6-methyl-2-((4-phenylpiperidin-1-yl)methyl)-4H-pyran-4-one

Mol. Formula:
C18H21NO3

M.W.:
299.37

Type:
---

AlogP:
3.03

Polar Surface Area:
53.68

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.95

DETAILS

ALA5277343

Name:
2-((4-benzylpiperidin-1-yl)methyl)-3-hydroxy-6-methyl-4H-pyran-4-one

Mol. Formula:
C19H23NO3

M.W.:
313.40

Type:
---

AlogP:
3.11

Polar Surface Area:
53.68

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.94

DETAILS

ALA5277291

Name:
(12Z,2E,6R,7S,9Z,11E,13S,15S,16R)-6-((1R,2S,3S,4E,6Z)-1,3-dihydroxy-2,4,6-tShow More⌵

Mol. Formula:
C35H53NO8

M.W.:
615.81

Type:
---

AlogP:
5.30

Polar Surface Area:
153.48

HBA:
9

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA5275746

Name:
Deoxysolabiomycin A

Mol. Formula:
C39H65N11O10S

M.W.:
880.08

Type:
---

AlogP:
-1.28

Polar Surface Area:
332.00

HBA:
11

HBD:
12

#RO5 Violations:
3

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA5275385

Name:
(12Z,2E,6R,7S,9Z,11E,13S,15S,16R)-6-((1R,2S,3S,4E,6E)-1,3-dihydroxy-2,4,6-tShow More⌵

Mol. Formula:
C35H53NO8

M.W.:
615.81

Type:
---

AlogP:
5.30

Polar Surface Area:
153.48

HBA:
9

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA5275332

Name:
2-((3,5-dimethylpiperidin-1-yl)methyl)-3-hydroxy-6-methyl-4H-pyran-4-one

Mol. Formula:
C14H21NO3

M.W.:
251.33

Type:
---

AlogP:
2.13

Polar Surface Area:
53.68

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA5274925

Name:
5-(7-bromoimidazo[1,2-a]pyridin-2-yl)-2-(4-fluorophenyl)-4-methylthiazole

Mol. Formula:
C17H11BrFN3S

M.W.:
388.26

Type:
---

AlogP:
5.33

Polar Surface Area:
30.19

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA5274790

Name:
3-hydroxy-2-((3-(hydroxymethyl)piperidin-1-yl)methyl)-6-methyl-4H-pyran-4-oShow More⌵

Mol. Formula:
C13H19NO4

M.W.:
253.30

Type:
---

AlogP:
0.86

Polar Surface Area:
73.91

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.84

DETAILS