Compounds

Type:
---

AlogP:
9.13

Polar Surface Area:
212.06

HBA:
11

HBD:
4

#RO5 Violations:
3

#Rotatable Bonds:
37

Passes Ro3:
N

QED Weighted:
0.02

DETAILS

ALA5208041

Name:
2-(5-(5-chloro-2-hydroxybenzoyl)pyrimidin-2-yl)-1-(4-fluorophenyl)guanidine

Mol. Formula:
C18H13ClFN5O2

M.W.:
385.79

Type:
---

AlogP:
3.26

Polar Surface Area:
113.49

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA5193233

Name:
N-((2S,3R,4R,5S,6R)-5-(((2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroShow More⌵

Mol. Formula:
C54H90N6O31

M.W.:
1319.33

Type:
---

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5193111

Name:
4,4'-(((2S,3R,4R,5S,6R)-3-(heptadec-8-enamido)-4-(heptadec-8-enoyloxy)-6-(hShow More⌵

Mol. Formula:
C48H81NO13

M.W.:
880.17

Type:
---

AlogP:
9.58

Polar Surface Area:
212.06

HBA:
11

HBD:
4

#RO5 Violations:
3

#Rotatable Bonds:
39

Passes Ro3:
N

QED Weighted:
0.02

DETAILS

ALA5191555

Name:
4,4'-(((2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3-tetradecanamido-4-(tetradecanoyShow More⌵

Mol. Formula:
C42H73NO13

M.W.:
800.04

Type:
---

AlogP:
7.69

Polar Surface Area:
212.06

HBA:
11

HBD:
4

#RO5 Violations:
3

#Rotatable Bonds:
35

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA5190499

Name:
(4bR,8aR,9R)-11-(4-(isopropylamino)phenyl)-6,7,8,8a,9,10-hexahydro-5H-9,4b-Show More⌵

Mol. Formula:
C25H32N2O

M.W.:
376.54

Type:
---

AlogP:
5.48

Polar Surface Area:
35.50

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA5184274

Name:
4,4'-(((2S,3R,4R,5S,6R)-3-(heptadeca-8,11-dienamido)-6-(hydroxymethyl)-4-(tShow More⌵

Mol. Formula:
C45H75NO13

M.W.:
838.09

Type:
---

AlogP:
8.41

Polar Surface Area:
212.06

HBA:
11

HBD:
4

#RO5 Violations:
3

#Rotatable Bonds:
36

Passes Ro3:
N

QED Weighted:
0.02

DETAILS

ALA5183121

Name:
methyl 1-(N-acryloyl-N-(2-chloro-4-fluorophenyl)sulfamoyl)piperidine-2-carbShow More⌵

Mol. Formula:
C16H18ClFN2O5S

M.W.:
404.85

Type:
---

AlogP:
2.27

Polar Surface Area:
83.99

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA5183013

Name:
4,4'-(((2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(octadec-8-enamido)-4-(tetradecShow More⌵

Mol. Formula:
C46H79NO13

M.W.:
854.13

Type:
---

AlogP:
9.02

Polar Surface Area:
212.06

HBA:
11

HBD:
4

#RO5 Violations:
3

#Rotatable Bonds:
38

Passes Ro3:
N

QED Weighted:
0.02

DETAILS

ALA5179453

Name:
2-(5-(2-hydroxybenzoyl)pyrimidin-2-yl)-1-(4-methoxyphenyl)guanidine

Mol. Formula:
C19H17N5O3

M.W.:
363.38

Type:
---

AlogP:
2.48

Polar Surface Area:
122.72

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA5175448

Name:
1-(4-fluorophenyl)-2-(5-(2-hydroxy-4-methoxybenzoyl)pyrimidin-2-yl)guanidinShow More⌵

Mol. Formula:
C19H16FN5O3

M.W.:
381.37

Type:
---

AlogP:
2.62

Polar Surface Area:
122.72

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

Loganetin

Name:
Loganetin

Mol. Formula:
C11H16O5

M.W.:
228.24

Type:
---

AlogP:
0.02

Polar Surface Area:
75.99

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA5172206

Name:
methyl 2-(N-acryloyl-N-(2-chloro-4-fluorophenyl)sulfamoyl)benzoate

Mol. Formula:
C17H13ClFNO5S

M.W.:
397.81

Type:
---

AlogP:
3.17

Polar Surface Area:
80.75

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA5085358

Name:
1,6-bisphospho-2-tetradecanamido-2-deoxy-3,4-di-O-tetradecanoyl-alpha-D-gluShow More⌵

Mol. Formula:
C48H91NNa2O14P2

M.W.:
1014.18

3 activity values

3 unique targets

Type:
Unknown

AlogP:
12.34

Polar Surface Area:
224.45

HBA:
10

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
44

Passes Ro3:
N

QED Weighted:
0.02

DETAILS

ALA4875156

Name:
benzyl (2R)-6,8-dioxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-ylcarbamate

Mol. Formula:
C18H19NO4

M.W.:
313.35

12 activity values

Type:
Unknown

AlogP:
2.55

Polar Surface Area:
72.47

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA4874833

Name:
(1R)-1-isopropyl-3,3a-dihydro-1H-indene-4,6(2H,5H)-dione

Mol. Formula:
C12H16O2

M.W.:
192.26

Type:
Unknown

AlogP:
2.14

Polar Surface Area:
34.14

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.60

DETAILS

ALA4863840

Name:
(7R)-7-((1r,4S)-4-propylcyclohexyl)-6,7,8,8a-tetrahydronaphthalene-1,3(2H,5Show More⌵

Mol. Formula:
C19H28O2

M.W.:
288.43

Type:
Unknown

AlogP:
4.48

Polar Surface Area:
34.14

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA4862882

Name:
(1S)-1-chloro-3,3a-dihydro-1H-indene-4,6(2H,5H)-dione

Mol. Formula:
C9H9ClO2

M.W.:
184.62

Type:
Unknown

AlogP:
1.47

Polar Surface Area:
34.14

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.42

DETAILS

ALA4862756

Name:
(1R,Z)-1-isopropyl-1,2,3,3a,5,6-hexahydroazulene-4,7-dione

Mol. Formula:
C13H18O2

M.W.:
206.28

Type:
Unknown

AlogP:
2.53

Polar Surface Area:
34.14

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.66

DETAILS

ALA4858342

Name:
(Z)-2,3,4,4a,6,7-hexahydro-1H-benzo[7]annulene-5,8-dione

Mol. Formula:
C11H14O2

M.W.:
178.23