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Items 1-20 of 29

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  1. Type:
    Small molecule

    AlogP:
    1.43

    Polar Surface Area:
    28.68

    HBA:
    1

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    Y

    QED Weighted:
    0.57

    DETAILS
  2. Type:
    Small molecule

    AlogP:
    1.61

    Polar Surface Area:
    41.57

    HBA:
    2

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    Y

    QED Weighted:
    0.62

    DETAILS
  3. 1-Phenyl-2-propyn-1-ol

    Name:
    1-phenyl-2-propyn-1-ol

    Cas Number:
    4187-87-5

    Mol. Formula:
    C9H8O

    M.W.:
    132.16

    Type:
    Small molecule

    AlogP:
    1.35

    Polar Surface Area:
    20.23

    HBA:
    1

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    Y

    QED Weighted:
    0.57

    DETAILS
  4. 4-Fluorothioanisole

    Name:
    4-fluorothioanisole

    Cas Number:
    371-15-3

    Mol. Formula:
    C7H7FS

    M.W.:
    142.20

    Type:
    Small molecule

    AlogP:
    2.55

    Polar Surface Area:
    0.00

    HBA:
    1

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    Y

    QED Weighted:
    0.54

    DETAILS
  5. 2-Bromo-4,5-difluoroaniline

    Name:
    2-bromo-4,5-difluoroaniline

    Cas Number:
    64695-79-0

    Mol. Formula:
    C6H4BrF2N

    M.W.:
    208.00

    Type:
    Small molecule

    AlogP:
    2.31

    Polar Surface Area:
    26.02

    HBA:
    1

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    Y

    QED Weighted:
    0.51

    DETAILS
  6. Type:
    Small molecule

    AlogP:
    1.53

    Polar Surface Area:
    66.93

    HBA:
    4

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.45

    DETAILS
  7. Phenyl vinyl sulfide

    Name:
    phenyl vinyl sulfide

    Cas Number:
    1822-73-7

    Mol. Formula:
    C8H8S

    M.W.:
    136.22

    Type:
    Small molecule

    AlogP:
    2.92

    Polar Surface Area:
    0.00

    HBA:
    1

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    Y

    QED Weighted:
    0.56

    DETAILS
  8. 2-Chloro-4-fluoroaniline

    Name:
    2-chloro-4-fluoroaniline

    Cas Number:
    2106-02-7

    Mol. Formula:
    C6H5ClFN

    M.W.:
    145.56

    Type:
    Small molecule

    AlogP:
    2.06

    Polar Surface Area:
    26.02

    HBA:
    1

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    Y

    QED Weighted:
    0.56

    DETAILS
  9. 5-Chlorothiazol-2-amine

    Name:
    2-amino-5-chloro-thiazole

    Cas Number:
    41663-73-4

    Mol. Formula:
    C3H3ClN2S

    M.W.:
    134.59

    Type:
    Small molecule

    AlogP:
    1.38

    Polar Surface Area:
    38.91

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    Y

    QED Weighted:
    0.58

    DETAILS
  10. ALA2323847

    Name:
    dicyanamide sodium salt

    Cas Number:
    1934-75-4

    Mol. Formula:
    C2N3Na

    M.W.:
    89.03

    Type:
    Small molecule

    AlogP:
    -0.46

    Polar Surface Area:
    59.61

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    Y

    QED Weighted:
    0.31

    DETAILS
  11. ALA2323846

    Name:
    3-methyl-5-(trifluoromethyl)-2H-pyrazole

    Cas Number:
    942060-04-0

    Mol. Formula:
    C5H5F3N2

    M.W.:
    150.10

    Type:
    Small molecule

    AlogP:
    1.74

    Polar Surface Area:
    28.68

    HBA:
    1

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    Y

    QED Weighted:
    0.60

    DETAILS
  12. Type:
    Small molecule

    AlogP:
    1.81

    Polar Surface Area:
    33.12

    HBA:
    2

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    Y

    QED Weighted:
    0.63

    DETAILS
  13. Type:
    Small molecule

    AlogP:
    2.03

    Polar Surface Area:
    44.02

    HBA:
    2

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    Y

    QED Weighted:
    0.69

    DETAILS
  14. 3,4-Dichlorobenzyl Alcohol

    Name:
    3,4-dichlorobenzylalcohol

    Cas Number:
    1805-32-9

    Mol. Formula:
    C7H6Cl2O

    M.W.:
    177.03

    Type:
    Small molecule

    AlogP:
    2.49

    Polar Surface Area:
    20.23

    HBA:
    1

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    Y

    QED Weighted:
    0.70

    DETAILS
  15. 3-Bromobenzyl Alcohol

    Name:
    3-bromobenzylalcohol

    Cas Number:
    15852-73-0

    Mol. Formula:
    C7H7BrO

    M.W.:
    187.04

    Type:
    Small molecule

    AlogP:
    1.94

    Polar Surface Area:
    20.23

    HBA:
    1

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    Y

    QED Weighted:
    0.71

    DETAILS
  16. 2-Phenyl-1-propanol

    Name:
    2-phenyl-1-propanol

    Cas Number:
    1123-85-9

    Mol. Formula:
    C9H12O

    M.W.:
    136.19

    Type:
    Small molecule

    AlogP:
    1.78

    Polar Surface Area:
    20.23

    HBA:
    1

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    Y

    QED Weighted:
    0.66

    DETAILS
  17. 2,5-Dichlorobenzyl alcohol

    Name:
    2,5-dichlorobenzyl alcohol

    Cas Number:
    34145-05-6

    Mol. Formula:
    C7H6Cl2O

    M.W.:
    177.03

    Type:
    Small molecule

    AlogP:
    2.49

    Polar Surface Area:
    20.23

    HBA:
    1

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    Y

    QED Weighted:
    0.70

    DETAILS
  18. 4-Chloro-3-ethylphenol

    Name:
    4-chloro-3-ethyl-phenol

    Cas Number:
    14143-32-9

    Mol. Formula:
    C8H9ClO

    M.W.:
    156.61

    Type:
    Small molecule

    AlogP:
    2.61

    Polar Surface Area:
    20.23

    HBA:
    1

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    Y

    QED Weighted:
    0.66

    DETAILS
  19. 2-(1H-Pyrazol-1-yl)ethanol

    Name:
    2-(pyrazol-1-yl)ethanol

    Cas Number:
    6314-23-4

    Mol. Formula:
    C5H8N2O

    M.W.:
    112.13

    Type:
    Small molecule

    AlogP:
    -0.12

    Polar Surface Area:
    38.05

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    Y

    QED Weighted:
    0.58

    DETAILS
  20. 4-Bromo-1H-imidazole

    Name:
    4-bromo-3H-imidazole

    Cas Number:
    2302-25-2

    Mol. Formula:
    C3H3BrN2

    M.W.:
    146.97

    Type:
    Small molecule

    AlogP:
    1.17

    Polar Surface Area:
    28.68

    HBA:
    1

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    Y

    QED Weighted:
    0.59

    DETAILS
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