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Compounds

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  1. Gastrodin

    Name:
    (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-(hydroxymethyl)phenoxy)-tetrahydro-Show More⌵

    Mol. Formula:
    C13H18O7

    M.W.:
    286.28

    5  activity values

    4   unique targets

    Type:
    Small molecule

    AlogP:
    -1.64

    Polar Surface Area:
    119.61

    HBA:
    7

    HBD:
    5

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.45

    DETAILS
  2. Helicid

    Name:
    4-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-Show More⌵

    Mol. Formula:
    C13H16O7

    M.W.:
    284.26

    9  activity values

    7   unique targets

    Type:
    Small molecule

    AlogP:
    -1.32

    Polar Surface Area:
    116.45

    HBA:
    7

    HBD:
    4

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.51

    DETAILS
  3. ALA202440

    Name:
    4-hydroxy-3-methoxybenzaldehyde oxime

    Mol. Formula:
    C8H9NO3

    M.W.:
    167.16

    Type:
    Small molecule

    AlogP:
    1.21

    Polar Surface Area:
    62.05

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.40

    DETAILS
  4. ALA202611

    Name:
    4-hydroxybenzaldehyde oxime

    Mol. Formula:
    C7H7NO2

    M.W.:
    137.14

    Type:
    Small molecule

    AlogP:
    1.20

    Polar Surface Area:
    52.82

    HBA:
    3

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    Y

    QED Weighted:
    0.35

    DETAILS
  5. 4-Hydroxybenzyl Alcohol

    Name:
    4-(hydroxymethyl)phenol

    Mol. Formula:
    C7H8O2

    M.W.:
    124.14

    32  activity values

    20   unique targets

    Type:
    Small molecule

    AlogP:
    0.88

    Polar Surface Area:
    40.46

    HBA:
    2

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    Y

    QED Weighted:
    0.58

    DETAILS
  6. 4-(Aminomethyl)phenol

    Name:
    4-hydroxybenzylamine

    Mol. Formula:
    C7H9NO

    M.W.:
    123.16

    6  activity values

    4   unique targets

    Type:
    Small molecule

    AlogP:
    0.85

    Polar Surface Area:
    46.25

    HBA:
    2

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    Y

    QED Weighted:
    0.58

    DETAILS
  7. 4-acryloylphenol

    Name:
    1-(4-hydroxyphenyl)prop-2-en-1-one

    Mol. Formula:
    C9H8O2

    M.W.:
    148.16

    4  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    1.76

    Polar Surface Area:
    37.30

    HBA:
    2

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    Y

    QED Weighted:
    0.51

    DETAILS
  8. 4'-Hydroxyacetophenone

    Name:
    1-(4-hydroxyphenyl)ethanone

    Mol. Formula:
    C8H8O2

    M.W.:
    136.15

    55  activity values

    28   unique targets

    Type:
    Small molecule

    AlogP:
    1.59

    Polar Surface Area:
    37.30

    HBA:
    2

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    Y

    QED Weighted:
    0.60

    DETAILS
  9. 4-Hydroxy-3-nitrobenzaldehyde

    Name:
    4-hydroxy-3-nitrobenzaldehyde

    Mol. Formula:
    C7H5NO4

    M.W.:
    167.12

    2  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    1.11

    Polar Surface Area:
    80.44

    HBA:
    4

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.41

    DETAILS
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