Compounds

Type:
Unknown

AlogP:
3.22

Polar Surface Area:
64.41

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA4474217

Name:
(2-Fluoro-6-methoxyphenyl) (2R)-(2-((3aS,4S,6S,7aR
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Mol. Formula:
C22H29BFNO4

M.W.:
401.29

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4531021

Name:
(R)-(1-(4-Acetamidobenzoyl)pyrrolidin-2-yl)boronic
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Mol. Formula:
C13H17BN2O4

M.W.:
276.10

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4559324

Name:
(R)-N-(3-methoxy-4-(2-((3aS,4S,6S,7aR)-3a,5,5-trim
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Mol. Formula:
C24H33BN2O5

M.W.:
440.35

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4558566

Name:
2-Benzyl-7-((R)-2-((3aR,4R,6R,7aS)-3a,5,5-trimethy
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Mol. Formula:
C30H35BN2O4

M.W.:
498.43

9 activity values

3 unique targets

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4530359

Name:
(R)-(1-(2-Amino-6-fluorobenzoyl)pyrrolidin-2-yl)bo
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Mol. Formula:
C11H14BFN2O3

M.W.:
252.05

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4529691

Name:
(R)-N-(3-fluoro-4-(2-((3aS,4S,6S,7aR)-3a,5,5-trime
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Mol. Formula:
C23H30BFN2O4

M.W.:
428.31

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4745328

Name:
9-O-(4-nitrobenyl)berberine bromide

Mol. Formula:
C26H21BrN2O6

M.W.:
537.37

Type:
Unknown

AlogP:
4.57

Polar Surface Area:
83.94

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4743436

Name:
9-O-(3-brombenzyl)berberine bromide

Mol. Formula:
C26H21Br2NO4

M.W.:
571.27

Type:
Unknown

AlogP:
5.43

Polar Surface Area:
40.80

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4762943

Name:
9-O-(3-methoxybenzyl)berberine bromide

Mol. Formula:
C27H24BrNO5

M.W.:
522.40

Type:
Unknown

AlogP:
4.68

Polar Surface Area:
50.03

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4762533

Name:
9-O-(4-methoxybenzyl)berberine bromide

Mol. Formula:
C27H24BrNO5

M.W.:
522.40

Type:
Unknown

AlogP:
4.68

Polar Surface Area:
50.03

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4761840

Name:
9-O-(4-brombenzyl)berberine bromide

Mol. Formula:
C26H21Br2NO4

M.W.:
571.27

Type:
Unknown

AlogP:
5.43

Polar Surface Area:
40.80

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4576969

Name:
(2-(Methylthio)phenyl) (2R)-(2-((3aS,4S,6S,7aR)-3a
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Mol. Formula:
C22H30BNO3S

M.W.:
399.37

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4759227

Name:
9-O-(3-nitrobenzyl)berberine bromide

Mol. Formula:
C26H21BrN2O6

M.W.:
537.37

Type:
Unknown

AlogP:
4.57

Polar Surface Area:
83.94

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4758460

Name:
9-O-(3-methylbenzyl)berberine bromide

Mol. Formula:
C27H24BrNO4

M.W.:
506.40

Type:
Unknown

AlogP:
4.98

Polar Surface Area:
40.80

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4758271

Name:
9-O-(4-isopropylbenzyl)berberine bromide

Mol. Formula:
C29H28BrNO4

M.W.:
534.45

Type:
Unknown

AlogP:
5.79

Polar Surface Area:
40.80

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA4756491

Name:
9-O-(2-methylbenzyl)berberine bromide

Mol. Formula:
C27H24BrNO4

M.W.:
506.40

Type:
Unknown

AlogP:
4.98

Polar Surface Area:
40.80

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4579992

Name:
(2-Methoxyphenyl) (2R)-(2-((3aS,4S,6S,7aR)-3a,5,5-
Show More⌵

Mol. Formula:
C22H30BNO4

M.W.:
383.30

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4590539

Name:
Bersavine

Mol. Formula:
C42H51N3O6

M.W.:
693.88

Type:
Unknown

AlogP:
7.70

Polar Surface Area:
76.10

HBA:
9

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA4588524

Name:
(S)-N-(4-(2-cyanopyrrolidine-1-carbonyl)phenyl)ace
Show More⌵

Mol. Formula:
C14H15N3O2

M.W.:
257.29