Compounds

ALA3358333

Name:
(3-{[(4R,5R,9R,10R)-15,16-bis({[2-hydroxy-3-(triethylazaniumyl)propoxy]carbShow More⌵

Mol. Formula:
C51H94Cl3N3O9

M.W.:
999.68

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.39

Polar Surface Area:
139.59

HBA:
9

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
25

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA3358332

Name:
N1,N2-bis(2-hydroxy-3-((1R,4aR,4bR,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,Show More⌵

Mol. Formula:
C52H86N2O6+2

M.W.:
835.27

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
9.22

Polar Surface Area:
93.06

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA3358331

Name:
(3-{[(4R,5R,9R,10R)-15-({3-[diethyl(oxiran-2-ylmethyl)azaniumyl]-2-hydroxypShow More⌵

Mol. Formula:
C43H74N2O8+2

M.W.:
747.07

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.14

Polar Surface Area:
118.12

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA3358330

Name:
(3-{[(4R,5R,9R,10R)-15-({3-[dimethyl(oxiran-2-ylmethyl)azaniumyl]-2-hydroxyShow More⌵

Mol. Formula:
C39H66N2O8+2

M.W.:
690.96

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.58

Polar Surface Area:
118.12

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA3358329

Name:
5,14-bis[3-(dimethylamino)-2-hydroxypropyl] (4R,5R,9R,10R)-5,9-dimethyl-16-Show More⌵

Mol. Formula:
C33H56N2O6

M.W.:
576.82

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.75

Polar Surface Area:
99.54

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA3358328

Name:
triethyl(2-hydroxy-3-{[(4R,5R,9R,10R)-15-{[2-hydroxy-3-(triethylazaniumyl)pShow More⌵

Mol. Formula:
C41H74N2O6+2

M.W.:
691.05

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.38

Polar Surface Area:
93.06

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA3358327

Name:
(2-hydroxy-3-{[(4R,5R,9R,10R)-15-{[2-hydroxy-3-(trimethylazaniumyl)propoxy]Show More⌵

Mol. Formula:
C35H62N2O6+2

M.W.:
606.89

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.04

Polar Surface Area:
93.06

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA3358326

Name:
2-hydroxy-3-((1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-ocShow More⌵

Mol. Formula:
C28H44NO4+

M.W.:
458.66

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.20

Polar Surface Area:
59.06

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA3358325

Name:
(1R,4aS,10aR)-3-(dimethylamino)-2-hydroxypropyl 7-isopropyl-1,4a-dimethyl-1Show More⌵

Mol. Formula:
C25H39NO3

M.W.:
401.59

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.29

Polar Surface Area:
49.77

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA3358324

Name:
N,N,N-triethyl-2-hydroxy-3-((1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4Show More⌵

Mol. Formula:
C29H48NO3+

M.W.:
458.71

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.60

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA3358323

Name:
2-hydroxy-3-((1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-ocShow More⌵

Mol. Formula:
C26H42NO3+

M.W.:
416.63

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.43

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA3358322

Name:
2-hydroxy-3-((1R,4aR,4bR,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,Show More⌵

Mol. Formula:
C28H46NO4+

M.W.:
460.68

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.50

Polar Surface Area:
59.06

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA3358321

Name:
(1R,4aR,4bS,10aR)-3-(diethylamino)-2-hydroxypropyl 7-isopropyl-1,4a-dimethyShow More⌵

Mol. Formula:
C27H49NO3

M.W.:
435.69

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.53

Polar Surface Area:
49.77

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA3358320

Name:
N,N-diethyl-2-hydroxy-3-((1R,4aR,4bS,10aR)-7-isopropyl-1,4a-dimethyltetradeShow More⌵

Mol. Formula:
C30H54NO4+

M.W.:
492.77

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.44

Polar Surface Area:
59.06

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA3358319

Name:
N,N,N-triethyl-2-hydroxy-3-((1R,4aR,4bS,10aR)-7-isopropyl-1,4a-dimethyltetrShow More⌵

Mol. Formula:
C29H54NO3+

M.W.:
464.76

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.06

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA3358318

Name:
2-hydroxy-3-((1R,4aR,4bS,10aR)-7-isopropyl-1,4a-dimethyltetradecahydrophenaShow More⌵

Mol. Formula:
C26H48NO3+

M.W.:
422.67

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.89

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3358317

Name:
(1R,4aS,10aR)-3-chloro-2-hydroxypropyl 7-isopropyl-1,4a-dimethyl-1,2,3,4,4aShow More⌵

Mol. Formula:
C23H33ClO3

M.W.:
392.97

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.96

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA3358316

Name:
(1R,4aR,4bR,10aR)-3-chloro-2-hydroxypropyl 7-isopropyl-1,4a-dimethyl-1,2,3,Show More⌵

Mol. Formula:
C23H35ClO3

M.W.:
394.98

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.26

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

Ethyl Abietate

Name:
(1R,4aR,4bR,10aR)-ethyl 7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-Show More⌵

Mol. Formula:
C22H34O2

M.W.:
330.51

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.68

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA3358314

Name:
5,14-bis(3-chloro-2-hydroxypropyl) (4R,5R,9R,10R)-5,9-dimethyl-16-(propan-2Show More⌵

Mol. Formula:
C29H44Cl2O6

M.W.:
559.57

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.10

Polar Surface Area:
93.06

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.23

DETAILS