Compounds

melphalan flufenamide

Name:
MELPHALAN FLUFENAMIDE

Mol. Formula:
C24H30Cl2FN3O3

M.W.:
498.43

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.27

Polar Surface Area:
84.66

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA79487

Name:
Acetic acid 1,2,9,11,13-pentaacetoxy-2,5,8,8-tetramethyl-12-methylene-4-oxoShow More⌵

Mol. Formula:
C32H44O13

M.W.:
636.69

16 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.10

Polar Surface Area:
174.87

HBA:
13

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA310504

Name:
Benzoic acid 3a,9,10,11-tetraacetoxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxShow More⌵

Mol. Formula:
C35H44O12

M.W.:
656.73

8 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.83

Polar Surface Area:
168.80

HBA:
12

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA79679

Name:
Nicotinic acid 2,4,13-triacetoxy-3-benzoyloxy-7,13a-dihydroxy-6-isobutoxy-2Show More⌵

Mol. Formula:
C43H55NO13

M.W.:
793.91

68 activity values

61 unique targets

Type:
Small molecule

AlogP:
4.96

Polar Surface Area:
194.08

HBA:
14

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA80115

Name:
Benzoic acid 2,4,9,13-tetraacetoxy-3a,10-dihydroxy-11-isobutoxy-2,5,8,8-tetShow More⌵

Mol. Formula:
C39H54O13

M.W.:
730.85

8 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.27

Polar Surface Area:
181.19

HBA:
13

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA78568

Name:
Benzoic acid 3a,9,10,11,12-pentaacetoxy-2-hydroxy-2,5,8,8,12-pentamethyl-4-Show More⌵

Mol. Formula:
C37H46O14

M.W.:
714.76

8 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.51

Polar Surface Area:
195.10

HBA:
14

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA310234

Name:
Benzoic acid 3a,4,9,10,11-pentaacetoxy-12-hydroxy-2,5,8,8,12-pentamethyl-2,Show More⌵

Mol. Formula:
C37H48O13

M.W.:
700.78

8 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.19

Polar Surface Area:
178.03

HBA:
13

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA311567

Name:
Acetic acid 1,2,9,10,13-pentaacetoxy-11-isobutoxy-2,5,8,8-tetramethyl-12-meShow More⌵

Mol. Formula:
C36H52O14

M.W.:
708.80

16 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.76

Polar Surface Area:
184.10

HBA:
14

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA312414

Name:
Acetic acid 8,9,12,14,15-pentaacetoxy-10-isobutoxy-3,7,7,15-tetramethyl-11-Show More⌵

Mol. Formula:
C36H52O15

M.W.:
724.80

16 activity values

5 unique targets

Type:
Small molecule

AlogP:
2.97

Polar Surface Area:
196.63

HBA:
15

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA312413

Name:
Benzoic acid 3a,9,10,11,12-pentaacetoxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,3aShow More⌵

Mol. Formula:
C37H46O13

M.W.:
698.76

8 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.40

Polar Surface Area:
174.87

HBA:
13

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA311237

Name:
Benzoic acid 3a,4,9,10-tetraacetoxy-11-hydroxy-2,5,8,8,12-pentamethyl-2,3,3Show More⌵

Mol. Formula:
C35H46O11

M.W.:
642.74

8 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.50

Polar Surface Area:
151.73

HBA:
11

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA311751

Name:
Acetic acid 1,2,11,13-tetraacetoxy-2,5,8,8-tetramethyl-12-methylene-4,9-dioShow More⌵

Mol. Formula:
C30H40O12

M.W.:
592.64

19 activity values

6 unique targets

Type:
Small molecule

AlogP:
2.74

Polar Surface Area:
165.64

HBA:
12

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA311954

Name:
Acetic acid 8,12,14,15-tetraacetoxy-9,10-diisobutoxy-3,7,7,15-tetramethyl-1Show More⌵

Mol. Formula:
C38H58O14

M.W.:
738.87

8 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.08

Polar Surface Area:
179.56

HBA:
14

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA420402

Name:
Nicotinic acid 3,4,6,13a-tetraacetoxy-2,9,9,12-tetramethyl-5-methylene-13-oShow More⌵

Mol. Formula:
C34H43NO11

M.W.:
641.71

8 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.11

Polar Surface Area:
161.46

HBA:
12

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA311597

Name:
Benzoic acid 2,4,9,10,11,13-hexaacetoxy-3a-hydroxy-2,5,8,8-tetramethyl-12-mShow More⌵

Mol. Formula:
C39H50O15

M.W.:
758.81

8 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.73

Polar Surface Area:
204.33

HBA:
15

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA311492

Name:
Nicotinic acid 2,4,6,13-tetraacetoxy-3-benzoyloxy-7,13a-dihydroxy-2,9,9,12-Show More⌵

Mol. Formula:
C41H49NO14

M.W.:
779.84

8 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.85

Polar Surface Area:
211.15

HBA:
15

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.22

DETAILS