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  1. ALA4088357

    Name:
    Beta-sitosterole

    Mol. Formula:
    C30H52O

    M.W.:
    428.75

    Type:
    Small molecule

    AlogP:
    8.41

    Polar Surface Area:
    20.23

    HBA:
    1

    HBD:
    1

    #RO5 Violations:
    1

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.42

    DETAILS
  2. ALA4066285

    Name:
    Ethyl-beta-D-galactoside

    Mol. Formula:
    C8H16O6

    M.W.:
    208.21

    Type:
    Small molecule

    AlogP:
    -2.18

    Polar Surface Area:
    99.38

    HBA:
    6

    HBD:
    4

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.42

    DETAILS
  3. ALA4061332

    Name:
    beta-sitosterole-D-glucoside

    Mol. Formula:
    C36H62O6

    M.W.:
    590.89

    Type:
    Small molecule

    AlogP:
    6.24

    Polar Surface Area:
    99.38

    HBA:
    6

    HBD:
    4

    #RO5 Violations:
    2

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.24

    DETAILS
  4. ALA3637905

    Name:

    Mol. Formula:
    C28H23BCl2F4N2O4

    M.W.:
    609.21

    Type:
    Small molecule

    AlogP:
    ---

    Polar Surface Area:
    ---

    HBA:
    ---

    HBD:
    ---

    #RO5 Violations:
    na

    #Rotatable Bonds:
    ---

    Passes Ro3:
    ---

    QED Weighted:
    ---

    DETAILS
  5. ALA3637904

    Name:

    Mol. Formula:
    C19H14BCl2F4NO3

    M.W.:
    462.04

    Type:
    Small molecule

    AlogP:
    ---

    Polar Surface Area:
    ---

    HBA:
    ---

    HBD:
    ---

    #RO5 Violations:
    na

    #Rotatable Bonds:
    ---

    Passes Ro3:
    ---

    QED Weighted:
    ---

    DETAILS
  6. ALA3634370

    Name:
    (E)-3-(5-((2-(benzo[d]thiazol-2-yl)hydrazono)methyl)-3-ethyl-2-hydroxyphenyShow More

    Mol. Formula:
    C25H21N3O2S

    M.W.:
    427.53

    Type:
    Small molecule

    AlogP:
    5.91

    Polar Surface Area:
    74.58

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    1

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.17

    DETAILS
  7. ALA3416684

    Name:
    4-(2-Hydroxy-3-p-tolylamino-propoxy)-chromen-2-one

    Mol. Formula:
    C19H19NO4

    M.W.:
    325.36

    Type:
    Small molecule

    AlogP:
    2.95

    Polar Surface Area:
    71.70

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.68

    DETAILS
  8. ALA3416683

    Name:
    4-(2-Hydroxy-3-(2-oxo-2H-chromen-4-yloxy)-propylamino]-butyric acid

    Mol. Formula:
    C16H19NO6

    M.W.:
    321.33

    Type:
    Small molecule

    AlogP:
    0.99

    Polar Surface Area:
    109.00

    HBA:
    6

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.47

    DETAILS
  9. ALA3416682

    Name:
    4-(2-Hydroxy-3-octadec-8-enylamino-propoxy)-chromen-2-one

    Mol. Formula:
    C30H47NO4

    M.W.:
    485.71

    Type:
    Small molecule

    AlogP:
    7.16

    Polar Surface Area:
    71.70

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    1

    #Rotatable Bonds:
    21

    Passes Ro3:
    N

    QED Weighted:
    0.11

    DETAILS
  10. ALA3416681

    Name:
    4-(3-Dodecylamino-2-hydroxy-propoxy)-chromen-2-one

    Mol. Formula:
    C24H37NO4

    M.W.:
    403.56

    Type:
    Small molecule

    AlogP:
    5.04

    Polar Surface Area:
    71.70

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    1

    #Rotatable Bonds:
    16

    Passes Ro3:
    N

    QED Weighted:
    0.30

    DETAILS
  11. ALA3416680

    Name:
    4-(3-Butylamino-2-hydroxy-propoxy)-chromen-2-one

    Mol. Formula:
    C16H21NO4

    M.W.:
    291.35

    Type:
    Small molecule

    AlogP:
    1.92

    Polar Surface Area:
    71.70

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.57

    DETAILS
  12. ALA3416679

    Name:
    4-(2-Hydroxy-3-morpholin-4-yl-propoxy)-chromen-2-one

    Mol. Formula:
    C16H19NO5

    M.W.:
    305.33

    Type:
    Small molecule

    AlogP:
    0.86

    Polar Surface Area:
    72.14

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.83

    DETAILS
  13. ALA3416678

    Name:
    4-(2-Hydroxy-3-piperidin-1-y)-propoxy)-chromen-2-one

    Mol. Formula:
    C17H21NO4

    M.W.:
    303.36

    Type:
    Small molecule

    AlogP:
    2.02

    Polar Surface Area:
    62.91

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.86

    DETAILS
  14. ALA3416677

    Name:
    4-[2-Hydroxy-3-(4-methyl-piperazin-1-yl)-propoxy]-chromen-2-one

    Mol. Formula:
    C17H22N2O4

    M.W.:
    318.37

    Type:
    Small molecule

    AlogP:
    0.78

    Polar Surface Area:
    66.15

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.82

    DETAILS
  15. ALA3416676

    Name:
    4-(3-Cyclohexylamino-2-hydroxy-propoxy)-chromen-2-one

    Mol. Formula:
    C18H23NO4

    M.W.:
    317.39

    Type:
    Small molecule

    AlogP:
    2.46

    Polar Surface Area:
    71.70

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.80

    DETAILS
  16. ALA3416675

    Name:
    4-(3-Cyclopropylamino-2-hydroxy-propoxy)-chromen-2-one

    Mol. Formula:
    C15H17NO4

    M.W.:
    275.30

    Type:
    Small molecule

    AlogP:
    1.28

    Polar Surface Area:
    71.70

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.78

    DETAILS
  17. ALA3260659

    Name:
    Diethylcarbamazinee Citrate

    Mol. Formula:
    C17H30N2O8

    M.W.:
    390.43

    Type:
    Small molecule

    AlogP:
    2.18

    Polar Surface Area:
    23.55

    HBA:
    1

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    Y

    QED Weighted:
    0.67

    DETAILS
  18. ALA3260658

    Name:
    (E)-3-(3-tert-butyl-4-hydroxy-5-((E)-(thiazol-2-ylimino)methyl)phenyl)-1-(tShow More

    Mol. Formula:
    C21H20N2O2S2

    M.W.:
    396.54

    Type:
    Small molecule

    AlogP:
    5.85

    Polar Surface Area:
    62.55

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    1

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.33

    DETAILS
  19. ALA3260657

    Name:
    (E)-3-(3-tert-butyl-4-hydroxy-5-((E)-(thiazol-2-ylimino)methyl)phenyl)-1-(fShow More

    Mol. Formula:
    C21H20N2O3S

    M.W.:
    380.47

    Type:
    Small molecule

    AlogP:
    5.39

    Polar Surface Area:
    75.69

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    1

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.37

    DETAILS
  20. ALA3260656

    Name:
    (E)-3-(3-tert-butyl-4-hydroxy-5-((E)-(thiazol-2-ylimino)methyl)phenyl)-1-(4Show More

    Mol. Formula:
    C24H24N2O3S

    M.W.:
    420.53

    Type:
    Small molecule

    AlogP:
    5.80

    Polar Surface Area:
    71.78

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    1

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.31

    DETAILS
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