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  1. ALA2075012

    Name:
    Corticosterone-21-sulfate

    Mol. Formula:
    C21H30O7S

    M.W.:
    426.53

    Type:
    Small molecule

    AlogP:
    2.49

    Polar Surface Area:
    117.97

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.66

    DETAILS
  2. ALA2074976

    Name:
    Glyco-23-norcholate

    Mol. Formula:
    C25H41NO6

    M.W.:
    451.60

    Type:
    Small molecule

    AlogP:
    2.17

    Polar Surface Area:
    127.09

    HBA:
    5

    HBD:
    5

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.44

    DETAILS
  3. ALA2074975

    Name:
    Trihydroxycoprostanoic acid

    Mol. Formula:
    C28H48O5

    M.W.:
    464.69

    Type:
    Small molecule

    AlogP:
    4.87

    Polar Surface Area:
    97.99

    HBA:
    4

    HBD:
    4

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.45

    DETAILS
  4. ALA2074974

    Name:
    Harmol sulfate

    Mol. Formula:
    C12H12N2O5S

    M.W.:
    296.30

    Type:
    Small molecule

    AlogP:
    2.73

    Polar Surface Area:
    48.91

    HBA:
    2

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    Y

    QED Weighted:
    0.58

    DETAILS
  5. ALA2074915

    Name:
    23-Nor-cholate

    Mol. Formula:
    C23H38O5

    M.W.:
    394.55

    Type:
    Small molecule

    AlogP:
    3.06

    Polar Surface Area:
    97.99

    HBA:
    4

    HBD:
    4

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.59

    DETAILS
  6. ALA2074914

    Name:
    Glycotrihydroxycoprostanoic acid

    Mol. Formula:
    C23H37NO6

    M.W.:
    423.55

    Type:
    Small molecule

    AlogP:
    1.39

    Polar Surface Area:
    127.09

    HBA:
    5

    HBD:
    5

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.45

    DETAILS
  7. ALA2074913

    Name:
    Tauro-23-norcholate

    Mol. Formula:
    C25H43NO7S

    M.W.:
    501.69

    Type:
    Small molecule

    AlogP:
    1.98

    Polar Surface Area:
    144.16

    HBA:
    6

    HBD:
    5

    #RO5 Violations:
    1

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.35

    DETAILS
  8. ALA2074912

    Name:
    Taurotrihydroxycoprostanoic acid

    Mol. Formula:
    C30H51NO9S

    M.W.:
    601.80

    Type:
    Small molecule

    AlogP:
    2.85

    Polar Surface Area:
    181.46

    HBA:
    7

    HBD:
    6

    #RO5 Violations:
    2

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.21

    DETAILS
  9. ALA2074911

    Name:
    Thyroxine sulfamate

    Mol. Formula:
    C15H14I4N2O7S

    M.W.:
    873.97

    Type:
    Small molecule

    AlogP:
    ---

    Polar Surface Area:
    ---

    HBA:
    ---

    HBD:
    ---

    #RO5 Violations:
    na

    #Rotatable Bonds:
    ---

    Passes Ro3:
    ---

    QED Weighted:
    ---

    DETAILS
  10. ALA2074910

    Name:
    Triiodothyronine sulfamate

    Mol. Formula:
    C15H15I3N2O7S

    M.W.:
    748.07

    Type:
    Small molecule

    AlogP:
    ---

    Polar Surface Area:
    ---

    HBA:
    ---

    HBD:
    ---

    #RO5 Violations:
    na

    #Rotatable Bonds:
    ---

    Passes Ro3:
    ---

    QED Weighted:
    ---

    DETAILS
  11. ALA2074809

    Name:
    Glutathione conjugate of BSP

    Mol. Formula:
    C30H26Br3N3O16S3

    M.W.:
    1020.46

    Type:
    Small molecule

    AlogP:
    ---

    Polar Surface Area:
    ---

    HBA:
    ---

    HBD:
    ---

    #RO5 Violations:
    na

    #Rotatable Bonds:
    ---

    Passes Ro3:
    ---

    QED Weighted:
    ---

    DETAILS
  12. ALA2074807

    Name:
    Taurohyodeoxycholate

    Mol. Formula:
    C26H45NO6S

    M.W.:
    499.71

    Type:
    Small molecule

    AlogP:
    3.40

    Polar Surface Area:
    123.93

    HBA:
    5

    HBD:
    4

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.40

    DETAILS
  13. ALA2074805

    Name:
    6-hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl) benzothiazole sulfShow More

    Mol. Formula:
    C16H17N3O4S2

    M.W.:
    379.46

    Type:
    Small molecule

    AlogP:
    3.12

    Polar Surface Area:
    101.41

    HBA:
    7

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.66

    DETAILS
  14. ALA2074787

    Name:
    N-methyl-quinine

    Mol. Formula:
    C21H27N2O2+

    M.W.:
    339.46

    Type:
    Small molecule

    AlogP:
    3.32

    Polar Surface Area:
    42.35

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.69

    DETAILS
  15. ALA2074705

    Name:
    Androsterone-3-acetate

    Mol. Formula:
    C21H32O3

    M.W.:
    332.48

    Type:
    Small molecule

    AlogP:
    4.53

    Polar Surface Area:
    43.37

    HBA:
    3

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.66

    DETAILS
  16. ALA2074651

    Name:
    Testosterone-17-glucuronide

    Mol. Formula:
    C25H36O8

    M.W.:
    464.56

    Type:
    Small molecule

    AlogP:
    1.80

    Polar Surface Area:
    133.52

    HBA:
    7

    HBD:
    4

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.50

    DETAILS
  17. ALA2074598

    Name:
    Androsterone-3-sulfate

    Mol. Formula:
    C19H30O5S

    M.W.:
    370.51

    Type:
    Small molecule

    AlogP:
    3.79

    Polar Surface Area:
    80.67

    HBA:
    4

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.75

    DETAILS
  18. ALA2074583

    Name:
    P-Chlorophenacyl-SG

    Mol. Formula:
    C18H22ClN3O7S

    M.W.:
    459.91

    Type:
    Small molecule

    AlogP:
    0.13

    Polar Surface Area:
    175.89

    HBA:
    7

    HBD:
    5

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    13

    Passes Ro3:
    N

    QED Weighted:
    0.26

    DETAILS
  19. ALA1232444

    Name:
    Estrone-3-glucuronide

    Mol. Formula:
    C24H30O8

    M.W.:
    446.50

    Type:
    Small molecule

    AlogP:
    1.38

    Polar Surface Area:
    133.52

    HBA:
    7

    HBD:
    4

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.55

    DETAILS
  20. ALA1231689

    Name:
    CRC-220

    Mol. Formula:
    C29H39N5O7S

    M.W.:
    601.73

    Type:
    Small molecule

    AlogP:
    1.77

    Polar Surface Area:
    191.98

    HBA:
    7

    HBD:
    5

    #RO5 Violations:
    1

    #Rotatable Bonds:
    12

    Passes Ro3:
    N

    QED Weighted:
    0.18

    DETAILS
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