Compounds

Type:
Small molecule

AlogP:
4.11

Polar Surface Area:
63.60

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA4246908

Name:
Scapanacin D; 15-ethyoxy-cleroda-1,3,5(19)-trien-16,15-olide

Mol. Formula:
C22H30O5

M.W.:
374.48

13 activity values

7 unique targets

Type:
Small molecule

AlogP:
4.56

Polar Surface Area:
72.83

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA4246780

Name:
Scapanacin B; 15-ethyoxy-cis-cleroda-1,3,13-trien-18-acid-16,15-olide

Mol. Formula:
C22H30O5

M.W.:
374.48

Type:
Small molecule

AlogP:
4.25

Polar Surface Area:
72.83

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA4243120

Name:
15-hydroxy-16-oxo-15,16H-strictic acid

Mol. Formula:
C20H26O5

M.W.:
346.42

Type:
Small molecule

AlogP:
3.52

Polar Surface Area:
83.83

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4241124

Name:
15-deoxypulic acid

Mol. Formula:
C20H26O4

M.W.:
330.42

Type:
Small molecule

AlogP:
4.20

Polar Surface Area:
63.60

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA4240985

Name:
15-methoxy-16-oxo-15,16H-strictic acid

Mol. Formula:
C21H28O5

M.W.:
360.45

Type:
Small molecule

AlogP:
4.17

Polar Surface Area:
72.83

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

Cyclocurcumin

Name:
Cyclocurcumin

Mol. Formula:
C21H20O6

M.W.:
368.39

14 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.74

Polar Surface Area:
85.22

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

Monomethylarsonous Acid

Name:
Monomethylarsonous acid

Mol. Formula:
CH5AsO2

M.W.:
123.97

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3350227

Name:
{8-[5-Methoxycarbonyl-2,6-dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridine-Show More⌵

Mol. Formula:
C27H40IN3O6

M.W.:
629.54

10 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.59

Polar Surface Area:
107.77

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA3314413

Name:
N-demethylglypetelotine

Mol. Formula:
C12H14N2OS

M.W.:
234.32

20 activity values

Type:
Small molecule

AlogP:
2.78

Polar Surface Area:
44.89

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.86

DETAILS

ALA3314412

Name:
Glypetelotine

Mol. Formula:
C13H16N2OS

M.W.:
248.35

21 activity values

Type:
Small molecule

AlogP:
3.13

Polar Surface Area:
36.10

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA2238469

Name:
(2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-diyl)bis(phenylmeShow More⌵

Mol. Formula:
C33H27NO3

M.W.:
485.58

Type:
Small molecule

AlogP:
7.48

Polar Surface Area:
55.40

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA2237190

Name:
Dimethyl 2,6-dimethyl-4-{3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-phenyl}Show More⌵

Mol. Formula:
C24H31N3O6

M.W.:
457.53

Type:
Small molecule

AlogP:
1.42

Polar Surface Area:
97.41

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA2237189

Name:
Dimethyl 2,6-dimethyl-4-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-1,4-dihydrShow More⌵

Mol. Formula:
C24H30N2O6

M.W.:
442.51

2 activity values

Type:
Small molecule

AlogP:
2.66

Polar Surface Area:
94.17

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA2237188

Name:
Dimethyl 2,6-dimethyl-4-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,4-dihydShow More⌵

Mol. Formula:
C23H28N2O6

M.W.:
428.49

Type:
Small molecule

AlogP:
2.27

Polar Surface Area:
94.17

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA2237187

Name:
Dimethyl 2,6-dimethyl-4-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,4-dihydrShow More⌵

Mol. Formula:
C23H28N2O7

M.W.:
444.48

Type:
Small molecule

AlogP:
1.50

Polar Surface Area:
103.40

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA2237186

Name:
Dimethyl 4-[3-(2-methoxy-2-oxoethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridiShow More⌵

Mol. Formula:
C20H23NO7

M.W.:
389.40

Type:
Small molecule

AlogP:
1.82

Polar Surface Area:
100.16

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA2237185

Name:
Dimethyl 4-[4-(2-methoxy-2-oxoethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridiShow More⌵

Mol. Formula:
C20H23NO7

M.W.:
389.40

2 activity values

Type:
Small molecule

AlogP:
1.82

Polar Surface Area:
100.16

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA2237184

Name:
Ethyl methyl 4-(4-{2-[(3-methylpiperidin-1-yl)oxy]-2-oxoethoxy}-phenyl)-2,6Show More⌵

Mol. Formula:
C26H34N2O6

M.W.:
470.57

Type:
Small molecule

AlogP:
3.29

Polar Surface Area:
94.17

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA2237183

Name:
Ethyl methyl 2,6-dimethyl-4-{4-[2-(4-methylpiperazin-1-yl)-2-oxo-ethoxy]pheShow More⌵

Mol. Formula:
C25H33N3O6

M.W.:
471.55