Compounds

Type:
Unknown

AlogP:
3.01

Polar Surface Area:
152.73

HBA:
9

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA4550857

Name:
Diosgenyl 2-amino-2-deoxy-N-glycyl-beta-D-glucopyranoside

Mol. Formula:
C35H56N2O8

M.W.:
632.84

12 activity values

Type:
Unknown

AlogP:
2.62

Polar Surface Area:
152.73

HBA:
9

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA4541004

Name:
Diosgenyl 2-amino-2-deoxy-N-(N-acetyl)glycyl-beta-D-glucopyranoside

Mol. Formula:
C37H58N2O9

M.W.:
674.88

11 activity values

Type:
Unknown

AlogP:
2.80

Polar Surface Area:
155.81

HBA:
9

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA4471592

Name:
Diosgenyl 2-amino-2-deoxy-N-sarcosyl-beta-D-glucopyranoside

Mol. Formula:
C36H58N2O8

M.W.:
646.87

11 activity values

Type:
Unknown

AlogP:
2.88

Polar Surface Area:
138.74

HBA:
9

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA4091520

Name:
methyl 2-(1-(2-(4-phenylpiperidin-1-yl)ethyl)isochroman-3-yl)acetate

Mol. Formula:
C25H31NO3

M.W.:
393.53

4 activity values

Type:
Small molecule

AlogP:
4.50

Polar Surface Area:
38.77

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA2337343

Name:
(1R,3aR,4RS,5S,7aR)-1-((R)-1,5-Dimethylhexyl)-5-(2,3-dimethylphenylamino)-3Show More⌵

Mol. Formula:
C27H45NO

M.W.:
399.66

Type:
Small molecule

AlogP:
7.12

Polar Surface Area:
32.26

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA2337342

Name:
(1R,3aR,4RS,5S,7aR)-1-((R)-1,5-Dimethylhexyl)-5-(2,6-dimethylmorpholine-4-yShow More⌵

Mol. Formula:
C25H47NO2

M.W.:
393.66

Type:
Small molecule

AlogP:
5.50

Polar Surface Area:
32.70

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA2337341

Name:
cis-(1R,3aR,4R,5S,7aR)-1-((R)-1,5-Dimethylhexyl)-3a,7adimethyl-5-[(pyridineShow More⌵

Mol. Formula:
C25H42N2O

M.W.:
386.62

Type:
Small molecule

AlogP:
5.58

Polar Surface Area:
45.15

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA2336941

Name:
cis-(1R,3aR,4R,5S,7aR)-1-((R)-1,5-Dimethylhexyl)-3a,7adimethyl-5-(4-methylpShow More⌵

Mol. Formula:
C25H47NO

M.W.:
377.66

Type:
Small molecule

AlogP:
6.13

Polar Surface Area:
23.47

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA2336933

Name:
(1R,3aR,4R,5S,7aR)-1-((R)-1,5-Dimethylhexyl)-5-ethylamino-3a,7a-dimethyloctShow More⌵

Mol. Formula:
C21H41NO

M.W.:
323.57

Type:
Small molecule

AlogP:
5.00

Polar Surface Area:
32.26

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA2336932

Name:
(1R,3aR,4R,5S,7aR)-5-(2,4-Dimethoxybenzylamino)-1-((R)-1,5-dimethylhexyl)-3Show More⌵

Mol. Formula:
C28H47NO3

M.W.:
445.69

Type:
Small molecule

AlogP:
6.20

Polar Surface Area:
50.72

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA2336931

Name:
(1R,3aR,4R,5S,7aR)-1-((R)-1,5-Dimethylhexyl)-5-(4-methoxybenzylamino)-3a,7aShow More⌵

Mol. Formula:
C27H45NO2

M.W.:
415.66

Type:
Small molecule

AlogP:
6.19

Polar Surface Area:
41.49

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA2336930

Name:
(1R,3aR,4R,5S,7aR)-5-(2,3-Dichlorobenzylamino)-1-((R)-1,5-dimethylhexyl)-3aShow More⌵

Mol. Formula:
C26H41Cl2NO

M.W.:
454.53

Type:
Small molecule

AlogP:
7.49

Polar Surface Area:
32.26

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA2336929

Name:
(1R,3aR,4R,5S,7aR)-5-(2,4-Dichlorobenzylamino)-1-((R)-1,5-dimethylhexyl)-3aShow More⌵

Mol. Formula:
C26H41Cl2NO

M.W.:
454.53

Type:
Small molecule

AlogP:
7.49

Polar Surface Area:
32.26

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA2336927

Name:
(1R,3aR,4R,5S,7aR)-1-((R)-1,5-Dimethylhexyl)-5-[(furan-3-ylmethyl)-amino]-3Show More⌵

Mol. Formula:
C24H41NO2

M.W.:
375.60

Type:
Small molecule

AlogP:
5.78

Polar Surface Area:
45.40

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA2336926

Name:
(1R,3aR,4R,5S,7aR)-5-(3-Chlorobenzylamino)-1-((R)-1,5-di-methylhexyl)-7a-meShow More⌵

Mol. Formula:
C26H42ClNO

M.W.:
420.08

Type:
Small molecule

AlogP:
6.84

Polar Surface Area:
32.26

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA2331611

Name:
(1R,3aR,4R,5S,7aR)-1-((R)-1,5-Dimethylhexyl)-5-[(5-iodofuran-2-ylmethyl)-amShow More⌵

Mol. Formula:
C24H40INO2

M.W.:
501.49