Compounds

Type:
Unknown

AlogP:
5.47

Polar Surface Area:
75.99

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA4483715

Name:
N-(2-acetamidoethyl)-N-benzyl-8-bromo-1,4,4-trimet
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Mol. Formula:
C25H27BrN4O3

M.W.:
511.42

Type:
Unknown

AlogP:
4.26

Polar Surface Area:
76.46

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4476319

Name:
(R)-4-(2-methoxy-4-nitrophenoxy)-3-(2-((4aR,6aS,7R
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Mol. Formula:
C30H39NO8

M.W.:
541.64

Type:
Unknown

AlogP:
5.76

Polar Surface Area:
106.36

HBA:
8

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA4476161

Name:
1-[(1S)-1-(1,6-Dimethylbenzimidazol-2-yl)-2-[1-(2-
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Mol. Formula:
C36H41N5O4

M.W.:
607.76

Type:
Unknown

AlogP:
5.88

Polar Surface Area:
87.98

HBA:
6

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4475517

Name:
11-Deoxy-12beta-hydroxy-16beta-methoxy alisol A 24
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Mol. Formula:
C33H54O7

M.W.:
562.79

Type:
Unknown

AlogP:
4.99

Polar Surface Area:
113.29

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA4474400

Name:
Alismanin H

Mol. Formula:
C32H54O5

M.W.:
518.78

Type:
Unknown

AlogP:
6.31

Polar Surface Area:
75.99

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4540228

Name:
7alpha-hydroxy alisol A

Mol. Formula:
C30H50O6

M.W.:
506.72

Type:
Unknown

AlogP:
3.77

Polar Surface Area:
118.22

HBA:
6

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4539531

Name:
(S)-3-(2-(3-(Naphthalen-2-yl)-1,2,4-oxadiazol-5-yl
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Mol. Formula:
C20H23N3O2

M.W.:
337.42

Type:
Unknown

AlogP:
3.80

Polar Surface Area:
62.39

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA4536937

Name:
Alismanol H

Mol. Formula:
C29H44O3

M.W.:
440.67

Type:
Unknown

AlogP:
6.45

Polar Surface Area:
54.37

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4535914

Name:
Methyl 4-((3-(2,6-dichlorophenyl)-5-isopropylisoxa
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Mol. Formula:
C21H19Cl2NO4

M.W.:
420.29

Type:
Unknown

AlogP:
6.14

Polar Surface Area:
61.56

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA4524552

Name:
N-(2-aminoethyl)-N-benzyl-1-methyl-1,4-dihydrochro
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Mol. Formula:
C21H22N4O2

M.W.:
362.43

Type:
Unknown

AlogP:
2.58

Polar Surface Area:
73.38

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4522124

Name:
3-(4-(3-(Naphthalen-2-yl)-1,2,4-oxadiazol-5-yl)pip
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Mol. Formula:
C20H21N3O3

M.W.:
351.41

2 activity values

Type:
Unknown

AlogP:
3.54

Polar Surface Area:
79.46

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4519986

Name:
25-O-methyl alisol A

Cas Number:
155801-00-6

Mol. Formula:
C31H52O5

M.W.:
504.75

Type:
Unknown

AlogP:
5.45

Polar Surface Area:
86.99

HBA:
5

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4535717

Name:
Alisol B 23-acetate

Cas Number:
26575-95-1

Mol. Formula:
C32H50O5

M.W.:
514.75

Type:
Unknown

AlogP:
6.41

Polar Surface Area:
76.13

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA4535018

Name:
1-[(1S)-1-(1,6-Dimethylbenzimidazol-2-yl)-2-[1-(2-
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Mol. Formula:
C35H41N5O3

M.W.:
579.75

Type:
Unknown

AlogP:
6.94

Polar Surface Area:
70.91

HBA:
5

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA4532035

Name:
Methyl 3-((4-((3-(2,6-dichlorophenyl)-5-isopropyli
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Mol. Formula:
C28H25Cl2NO5

M.W.:
526.42

Type:
Unknown

AlogP:
7.72

Polar Surface Area:
70.79

HBA:
6

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA4560147

Name:
11-Deoxy alisol F 24-acetate

Mol. Formula:
C32H50O5

M.W.:
514.75

Type:
Unknown

AlogP:
6.41

Polar Surface Area:
72.83

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4559492

Name:
N-(2-acetamidoethyl)-8-chloro-N-(cyclohexylmethyl)
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Mol. Formula:
C23H29ClN4O3

M.W.:
444.96

Type:
Unknown

AlogP:
3.79

Polar Surface Area:
76.46

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA4557359

Name:
16beta-ethoxy alisol B 23-acetate

Mol. Formula:
C34H54O6

M.W.:
558.80

Type:
Unknown

AlogP:
6.43

Polar Surface Area:
85.36

HBA:
6

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA4556659

Name:
1-[4-(4-Chlorophenoxy)phenyl]-3-[(1S)-1-(1,6-dimet
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Mol. Formula:
C35H38ClN5O4

M.W.:
628.17