Compounds

ALA2228914

Name:
2,5-Dimethoxy-3-pentylcyclohexa-2,5-diene-1,4-dione

Mol. Formula:
C13H18O4

M.W.:
238.28

5 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.15

Polar Surface Area:
52.60

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA2228913

Name:
3-Decyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione

Mol. Formula:
C18H28O4

M.W.:
308.42

15 activity values

6 unique targets

Type:
Small molecule

AlogP:
4.10

Polar Surface Area:
52.60

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA2228912

Name:
2-Hydroxy-5-methoxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione

Mol. Formula:
C21H34O4

M.W.:
350.50

15 activity values

6 unique targets

Type:
Small molecule

AlogP:
5.57

Polar Surface Area:
63.60

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA2228911

Name:
2-Hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione

Mol. Formula:
C12H16O4

M.W.:
224.26

6 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.06

Polar Surface Area:
63.60

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA1077022

Name:
(1S,4aR)-5-(carboxymethyl)-7-hydroxy-1,4a-dimethyl-6-methylenedecahydronaphShow More⌵

Mol. Formula:
C16H24O5

M.W.:
296.36

15 activity values

9 unique targets

Type:
Small molecule

AlogP:
2.30

Polar Surface Area:
94.83

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA1092152

Name:
(3aS,5aR,10bS)-3a,10b-dimethyl-1,2,3,3a,7,10b-hexahydroisobenzofuro[7,1-fg]Show More⌵

Mol. Formula:
C16H18O4

M.W.:
274.32

17 activity values

11 unique targets

Type:
Small molecule

AlogP:
2.15

Polar Surface Area:
52.60

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA1094048

Name:
(1R,3aS,5aR,10bS)-1-hydroxy-3a,10b-dimethyl-1,2,3,3a,7,10b-hexahydroisobenzShow More⌵

Mol. Formula:
C16H18O5

M.W.:
290.31

17 activity values

11 unique targets

Type:
Small molecule

AlogP:
1.12

Polar Surface Area:
72.83

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA1094047

Name:
(2S,3aS,5aR,10bS)-2-hydroxy-3a,10b-dimethyl-1,2,3,3a,7,10b-hexahydroisobenzShow More⌵

Mol. Formula:
C16H18O5

M.W.:
290.31

17 activity values

12 unique targets

Type:
Small molecule

AlogP:
1.12

Polar Surface Area:
72.83

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA1094046

Name:
(3R,3aR,5aR,10bS)-3-hydroxy-3a,10b-dimethyl-1,2,3,3a,7,10b-hexahydroisobenzShow More⌵

Mol. Formula:
C16H18O5

M.W.:
290.31

14 activity values

9 unique targets

Type:
Small molecule

AlogP:
1.12

Polar Surface Area:
72.83

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA1077016

Name:
(3aS,5aR,10bS)-3a,10b-dimethyl-3,3a,7,10b-tetrahydroisobenzofuro[7,1-fg]isoShow More⌵

Mol. Formula:
C16H16O4

M.W.:
272.30

17 activity values

11 unique targets

Type:
Small molecule

AlogP:
1.92

Polar Surface Area:
52.60

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA1096686

Name:
(3S,3aR,5aR,10bS)-3-hydroxy-3a,10b-dimethyl-3,3a,7,10b-tetrahydroisobenzofuShow More⌵

Mol. Formula:
C16H16O5

M.W.:
288.30

18 activity values

11 unique targets

Type:
Small molecule

AlogP:
0.89

Polar Surface Area:
72.83

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA1096685

Name:
(11R,5bS,6R,8aS,10aS,10bR)-6-hydroxy-5b,8a-dimethyl-6,7,8,8a,10a,10b-hexahyShow More⌵

Mol. Formula:
C16H18O6

M.W.:
306.31

14 activity values

10 unique targets

Type:
Small molecule

AlogP:
0.33

Polar Surface Area:
85.36

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA1096684

Name:
(11R,5bS,7S,8aS,10aS,10bR)-7-hydroxy-5b,8a-dimethyl-6,7,8,8a,10a,10b-hexahyShow More⌵

Mol. Formula:
C16H18O6

M.W.:
306.31

17 activity values

11 unique targets

Type:
Small molecule

AlogP:
0.33

Polar Surface Area:
85.36

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA1098373

Name:
(11R,5bS,8R,8aR,10aS,10bR)-8-hydroxy-5b,8a-dimethyl-6,7,8,8a,10a,10b-hexahyShow More⌵

Mol. Formula:
C16H18O6

M.W.:
306.31

14 activity values

9 unique targets

Type:
Small molecule

AlogP:
0.33

Polar Surface Area:
85.36

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA1076991

Name:
(11R,5bS,8aS,10aS,10bR)-5b,8a-dimethyl-8,8a,10a,10b-tetrahydro-2H-isobenzofShow More⌵

Mol. Formula:
C16H16O5

M.W.:
288.30

16 activity values

11 unique targets

Type:
Small molecule

AlogP:
1.13

Polar Surface Area:
65.13

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA1098372

Name:
(11R,5bS,8S,8aR,10aS,10bR)-8-hydroxy-5b,8a-dimethyl-8,8a,10a,10b-tetrahydroShow More⌵

Mol. Formula:
C16H16O6

M.W.:
304.30

16 activity values

11 unique targets

Type:
Small molecule

AlogP:
0.11

Polar Surface Area:
85.36

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.39

DETAILS