Compounds

Type:
Unknown

AlogP:
-2.58

Polar Surface Area:
90.15

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA4776150

Name:
3-bis(pyridin-2-ylmethyl)aminomethyl-5-hydroxybenzyltriphenylphosphonium brShow More⌵

Mol. Formula:
C38H35BrN3OP

M.W.:
660.60

46 activity values

6 unique targets

Type:
Unknown

AlogP:
6.88

Polar Surface Area:
49.25

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA4642628

Name:
Celaspaculin M; 1alpha,6beta,8beta,15-Tetraacetoxy-9beta-furoyloxy-4beta-hyShow More⌵

Mol. Formula:
C28H36O13

M.W.:
580.58

Type:
Unknown

AlogP:
1.87

Polar Surface Area:
174.10

HBA:
13

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4641466

Name:
celaspaculin L; 1alpha,2beta,8beta,15-Tetraacetoxy-9beta-furoyloxydihydro-bShow More⌵

Mol. Formula:
C28H36O12

M.W.:
564.58

Type:
Unknown

AlogP:
2.76

Polar Surface Area:
153.87

HBA:
12

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4640337

Name:
Celaspaculin N; 1alpha,6beta-Diacetoxy-8beta,9beta-difuroyloxy-4beta,15-dihShow More⌵

Mol. Formula:
C29H34O13

M.W.:
590.58

Type:
Unknown

AlogP:
2.19

Polar Surface Area:
181.17

HBA:
13

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4638205

Name:
celaspaculin D; 1alpha,8beta,15-Triacetoxy-9alpha-furoyloxydihydro-beta-agaShow More⌵

Mol. Formula:
C26H34O10

M.W.:
506.55

Type:
Unknown

AlogP:
3.22

Polar Surface Area:
127.57

HBA:
10

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4638132

Name:
1alpha,6beta,8beta,15-tetraacetoxy-9alpha-benzoyloxydihydro-beta-agarofuran

Mol. Formula:
C30H38O11

M.W.:
574.62

Type:
Unknown

AlogP:
3.16

Polar Surface Area:
140.73

HBA:
11

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4637270

Name:
celaspaculin J; 1alpha,6beta,8alpha,15-Tetraacetoxy-9beta-furoyloxy-4beta-hShow More⌵

Mol. Formula:
C28H36O13

M.W.:
580.58

Type:
Unknown

AlogP:
1.87

Polar Surface Area:
174.10

HBA:
13

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4636763

Name:
celaspaculin E; 1alpha,6beta,8beta,15-Tetraacetoxy-9alpha-furoyloxy-4beta-hShow More⌵

Mol. Formula:
C28H36O13

M.W.:
580.58

Type:
Unknown

AlogP:
1.87

Polar Surface Area:
174.10

HBA:
13

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4636252

Name:
1alpha,6beta,15-triacetoxy-8beta,9beta-difuroyloxy-4beta-hydroxydihydro-betShow More⌵

Mol. Formula:
C31H36O14

M.W.:
632.62

Type:
Unknown

AlogP:
2.76

Polar Surface Area:
187.24

HBA:
14

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA4633306

Name:
celaspaculin H; 1alpha,6beta,8alpha,15-Tetraacetoxy-9beta-furoyloxydihydro-Show More⌵

Mol. Formula:
C28H36O12

M.W.:
564.58

Type:
Unknown

AlogP:
2.76

Polar Surface Area:
153.87

HBA:
12

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4633253

Name:
celaspaculin K; 1apha,8beta-Diacetoxy-9beta-furoyloxy-15-hydroxydihydro-betShow More⌵

Mol. Formula:
C26H34O10

M.W.:
506.55

Type:
Unknown

AlogP:
3.22

Polar Surface Area:
127.57

HBA:
10

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA4590441

Name:
3-((4-(4,5-bis(ethoxycarbonyl)-3,8-dithia-9-azabicyclo[4.2.1]non-4-en-9-yl)Show More⌵

Mol. Formula:
C25H29N3O8S2

M.W.:
563.65

7 activity values

5 unique targets

Type:
Unknown

AlogP:
2.67

Polar Surface Area:
135.11

HBA:
12

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA4581845

Name:
6-deoxy-D-allulose

Mol. Formula:
C6H12O5

M.W.:
164.16

Type:
Unknown

AlogP:
-2.35

Polar Surface Area:
97.99

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4577519

Name:
N-((3-(benzofuran-2-yl)-1-phenyl-1H-pyrazol-4-yl)(1-tert-butyl-1H-tetrazol-Show More⌵

Mol. Formula:
C30H25BrF3N7O

M.W.:
636.48

Type:
Unknown

AlogP:
8.01

Polar Surface Area:
86.59

HBA:
8

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA4572811

Name:
1-deoxy-D-fructose

Mol. Formula:
C6H12O5

M.W.:
164.16

Type:
Unknown

AlogP:
-2.35

Polar Surface Area:
97.99

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4571331

Name:
1-deoxy-L-fructose

Mol. Formula:
C6H12O5

M.W.:
164.16

Type:
Unknown

AlogP:
-2.35

Polar Surface Area:
97.99

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4568137

Name:
N-((3-(benzofuran-2-yl)-1-phenyl-1H-pyrazol-4-yl)(1-tert-butyl-1H-tetrazol-Show More⌵

Mol. Formula:
C30H28FN7O

M.W.:
521.60

3 activity values