Compounds

ALA5272251

Name:
diethyl (2-(4-((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)methyl)-1H-1,2,3Show More⌵

Mol. Formula:
C21H23N4O5P

M.W.:
442.41

Type:
---

AlogP:
3.49

Polar Surface Area:
103.62

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA5271655

Name:
Konbu'acidin A

Mol. Formula:
C23H28Br3ClN10O3

M.W.:
767.71

Type:
---

AlogP:
-0.36

Polar Surface Area:
190.52

HBA:
10

HBD:
9

#RO5 Violations:
2

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA5271541

Name:
Isomalyngamides B

Mol. Formula:
C29H47ClN2O6

M.W.:
555.16

Type:
---

AlogP:
5.10

Polar Surface Area:
96.38

HBA:
6

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA5271075

Name:
Oscillatoxin D

Mol. Formula:
C31H42O8

M.W.:
542.67

Type:
---

AlogP:
4.94

Polar Surface Area:
108.36

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA5270890

Name:
1,3-bis(3-(3-(benzyloxy)-2-(4-bromophenyl)-4-oxoazetidin-1-yl)propyl)-5-metShow More⌵

Mol. Formula:
C43H42Br2N4O6

M.W.:
870.64

Type:
---

AlogP:
6.96

Polar Surface Area:
103.08

HBA:
8

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA5270450

Name:
diethyl (2-(4-((6-bromo-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)methyl)-Show More⌵

Mol. Formula:
C21H22BrN4O6P

M.W.:
537.31

Type:
---

AlogP:
3.75

Polar Surface Area:
123.85

HBA:
9

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA5269833

Name:
diethyl (2-(4-((5-nitro-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)methyl)-Show More⌵

Mol. Formula:
C21H22N5O7P

M.W.:
487.41

Type:
---

AlogP:
3.40

Polar Surface Area:
146.76

HBA:
10

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA5269333

Name:
Agelastatin A

Mol. Formula:
C11H11BrN4O3

M.W.:
327.14

Type:
---

AlogP:
-0.32

Polar Surface Area:
95.39

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA5269069

Name:
Halichonadin G

Mol. Formula:
C33H54N2O3

M.W.:
526.81

Type:
---

AlogP:
7.68

Polar Surface Area:
69.64

HBA:
2

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA5268628

Name:
diethyl (2-(((4-((6-bromo-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)methylShow More⌵

Mol. Formula:
C22H23BrN5O6P

M.W.:
564.33

Type:
---

AlogP:
3.33

Polar Surface Area:
132.72

HBA:
9

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA5281013

Name:
Oscillatoxin I

Mol. Formula:
C32H43BrO8

M.W.:
635.59

Type:
---

AlogP:
5.99

Polar Surface Area:
119.36

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA5280262

Name:
diethyl (2-(4-((1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)methyl)-1H-1,2,3Show More⌵

Mol. Formula:
C21H23N4O6P

M.W.:
458.41

Type:
---

AlogP:
2.98

Polar Surface Area:
123.85

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA5280180

Name:
diethyl (2-((4-((5-nitro-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)methyl)Show More⌵

Mol. Formula:
C22H24N5O8P

M.W.:
517.44

Type:
---

AlogP:
3.38

Polar Surface Area:
155.99

HBA:
11

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA5278753

Name:
30-methy-loscillatoxin D

Mol. Formula:
C32H44O8

M.W.:
556.70

Type:
---

AlogP:
5.32

Polar Surface Area:
108.36

HBA:
8

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA5278708

Name:
12-chloro-11-Hydroxydibromoisophakellin

Mol. Formula:
C11H12Br2ClN5O2

M.W.:
441.51

Type:
---

AlogP:
0.15

Polar Surface Area:
106.41

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA5278469

Name:

Mol. Formula:
C26H24FN7O3S

M.W.:
533.59

Type:
---

AlogP:
2.91

Polar Surface Area:
120.80

HBA:
11

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA5278290

Name:
diethyl (2-hydroxy-3-(4-((5-nitro-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yShow More⌵

Mol. Formula:
C22H24N5O8P

M.W.:
517.44

Type:
---

AlogP:
2.76

Polar Surface Area:
166.99

HBA:
11

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA5277440

Name:
17-bromo-4-hydroper-oxyoscillatoxin B2

Mol. Formula:
C32H45BrO11

M.W.:
685.61

Type:
---

AlogP:
5.57

Polar Surface Area:
150.21

HBA:
11

HBD:
3

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA5277131

Name:
Manzamine H

Mol. Formula:
C36H50N4O

M.W.:
554.82

Type:
---

AlogP:
6.33

Polar Surface Area:
63.32

HBA:
4

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA5276316

Name:
3,5-di(benzylidene)-1-(4-(3-(4-hydroxyphenyl)-3-oxoprop-1-en-1-yl)benzoyl)pShow More⌵

Mol. Formula:
C35H27NO4

M.W.:
525.60

Type:
---

AlogP:
6.48

Polar Surface Area:
74.68

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.23

DETAILS