Compounds

Type:
Unknown

AlogP:
-2.07

Polar Surface Area:
278.66

HBA:
17

HBD:
10

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA4557820

Name:
beta-D-glucopyranosyl-3-O-(beta-D-glucopyranosyl-(1->2)-beta-D-galactopyranShow More⌵

Mol. Formula:
C53H84O23

M.W.:
1089.23

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4554585

Name:
beta-D-glucopyranosyl-3-O-(2-O-sulfo-beta-D-galactopyranosyl)-(1->2)-alpha-Show More⌵

Mol. Formula:
C47H76O21S

M.W.:
1009.17

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4539511

Name:
Patuletin 3-O-5'''-O-feruloyl-beta-D-apiofuranosyl-(1'''->2'')-beta-D-glucoShow More⌵

Mol. Formula:
C37H38O21

M.W.:
818.69

Type:
Unknown

AlogP:
-0.77

Polar Surface Area:
334.42

HBA:
21

HBD:
11

#RO5 Violations:
3

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA4529661

Name:
beta-Dglucopyranosyl-3-O-(2-O-sulfo-beta-D-galactopyranosyl)-(1->2)-alpha-LShow More⌵

Mol. Formula:
C47H74O21S

M.W.:
1007.15

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4448043

Name:
Patuletin 3-O-(2-O-feruloyl)-beta-D-glucuronopyranosyl-(1->2)-beta-D-glucopShow More⌵

Mol. Formula:
C38H38O22

M.W.:
846.70

Type:
Unknown

AlogP:
-0.64

Polar Surface Area:
351.49

HBA:
21

HBD:
11

#RO5 Violations:
3

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA2368937

Name:
prenisin

Mol. Formula:
C142H229N41O36S7

M.W.:
3311.11

2 activity values

1 unique targets

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

4-Chloro-2-fluoro-1-iodobenzene

Name:
2-iodo-5-chlorofluorobenzene

Mol. Formula:
C6H3ClFI

M.W.:
256.44

Type:
Small molecule

AlogP:
3.08

Polar Surface Area:
0.00

HBA:
---

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

1-Bromo-4-chloro-2-fluorobenzene

Name:
2-bromo-5-chlorofluorbenzene

Mol. Formula:
C6H3BrClF

M.W.:
209.44

Type:
Small molecule

AlogP:
3.24

Polar Surface Area:
0.00

HBA:
---

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

2,5-Dichlorofluorobenzene

Name:
2,5-dichlorofluorobenzene

Mol. Formula:
C6H3Cl2F

M.W.:
164.99

Type:
Small molecule

AlogP:
3.13

Polar Surface Area:
0.00

HBA:
---

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

5-Chloro-2-fluoroiodobenzene

Name:
2-iodo-4-chlorofluorobenzene

Mol. Formula:
C6H3ClFI

M.W.:
256.44

Type:
Small molecule

AlogP:
3.08

Polar Surface Area:
0.00

HBA:
---

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

2-Bromo-4-chloro-1-fluorobenzene

Name:
2-bromo-4-chlorofluorobenzene

Mol. Formula:
C6H3BrClF

M.W.:
209.44

15 activity values

Type:
Small molecule

AlogP:
3.24

Polar Surface Area:
0.00

HBA:
---

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

2,4-Dichloro-1-fluorobenzene

Name:
2,4-dichlorofluorobenzene

Mol. Formula:
C6H3Cl2F

M.W.:
164.99

Type:
Small molecule

AlogP:
3.13

Polar Surface Area:
0.00

HBA:
---

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA572749

Name:
N2-(4-(2-amino-6-(4-nitrophenyl)pyrimidin-4-yl)phenyl)-N4,N6-diphenyl-1,3,5Show More⌵

Mol. Formula:
C31H24N10O2

M.W.:
568.60

Type:
Small molecule

AlogP:
6.72

Polar Surface Area:
169.70

HBA:
11

HBD:
4

#RO5 Violations:
3

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA578840

Name:
(3-(4-(4,6-bis(phenylamino)-1,3,5-triazin-2-ylamino)phenyl)-4,5-dihydro-1H-Show More⌵

Mol. Formula:
C30H26N8O2

M.W.:
530.59

Type:
Small molecule

AlogP:
6.39

Polar Surface Area:
120.57

HBA:
9

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA574054

Name:
1-(3-(4-(4,6-bis(phenylamino)-1,3,5-triazin-2-ylamino)phenyl)-5-(4-nitropheShow More⌵

Mol. Formula:
C32H27N9O3

M.W.:
585.63

Type:
Small molecule

AlogP:
6.71

Polar Surface Area:
150.57

HBA:
10

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA575556

Name:
1-(4-(4,6-bis(phenylamino)-1,3,5-triazin-2-ylamino)phenyl)-3-(4-chlorophenyShow More⌵

Mol. Formula:
C30H23ClN6O

M.W.:
519.01

Type:
Small molecule

AlogP:
7.65

Polar Surface Area:
91.83

HBA:
7

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA573883

Name:
2, 4-bis-(phenylamino)-6-[4'-{2''-amino-3''-cyano-4''-(4'''-methoxyphenyl)-Show More⌵

Mol. Formula:
C34H27N9O

M.W.:
577.65

Type:
Small molecule

AlogP:
7.29

Polar Surface Area:
146.69

HBA:
10

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA573891

Name:
2-amino-6-(4-(4,6-bis(phenylamino)-1,3,5-triazin-2-ylamino)phenyl)-4-(thiopShow More⌵

Mol. Formula:
C31H23N9S

M.W.:
553.66

Type:
Small molecule

AlogP:
7.35

Polar Surface Area:
137.46

HBA:
10

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA573821

Name:
2-amino-6-(4-(4,6-bis(phenylamino)-1,3,5-triazin-2-ylamino)phenyl)-4-(4-chlShow More⌵

Mol. Formula:
C33H24ClN9

M.W.:
582.07