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  1. ALA4294644

    Name:
    (+/-)-Isoborneol

    Mol. Formula:
    C10H18O

    M.W.:
    154.25

    Type:
    Small molecule

    AlogP:
    2.19

    Polar Surface Area:
    20.23

    HBA:
    1

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    Y

    QED Weighted:
    0.57

    DETAILS
  2. ALA3527504

    Name:
    (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-(9-hydroxy-8-oxo-8H-[1,3]dioxolo[4,5Show More

    Mol. Formula:
    C22H18O12

    M.W.:
    474.37

    Type:
    Small molecule

    AlogP:
    0.17

    Polar Surface Area:
    185.35

    HBA:
    11

    HBD:
    5

    #RO5 Violations:
    1

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.35

    DETAILS
  3. ALA3527384

    Name:
    (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(7-(4-hydroxyphenyl)-8-oxo-8H-[1,3]dioxShow More

    Mol. Formula:
    C22H18O12

    M.W.:
    474.37

    Type:
    Small molecule

    AlogP:
    0.17

    Polar Surface Area:
    185.35

    HBA:
    11

    HBD:
    5

    #RO5 Violations:
    1

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.35

    DETAILS
  4. ALA3526979

    Name:
    (2S,3S,4S,5R,6S)-6-(2-(4-(4-(tert-butylcarbamoyl)-2-(2-chloro-4-cyclopropylShow More

    Mol. Formula:
    C34H35Cl2FN2O12S

    M.W.:
    785.63

    Type:
    Small molecule

    AlogP:
    4.11

    Polar Surface Area:
    218.02

    HBA:
    11

    HBD:
    6

    #RO5 Violations:
    3

    #Rotatable Bonds:
    11

    Passes Ro3:
    N

    QED Weighted:
    0.15

    DETAILS
  5. ALA2303616

    Name:
    Entacapone (glucuronidation 1)

    Mol. Formula:
    C20H23N3O11

    M.W.:
    481.41

    Type:
    Small molecule

    AlogP:
    -0.65

    Polar Surface Area:
    223.92

    HBA:
    11

    HBD:
    5

    #RO5 Violations:
    1

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.14

    DETAILS
  6. ALA2303615

    Name:
    Entacapone (3-O-glucuronidation)

    Mol. Formula:
    C20H23N3O11

    M.W.:
    481.41

    Type:
    Small molecule

    AlogP:
    -0.65

    Polar Surface Area:
    223.92

    HBA:
    11

    HBD:
    5

    #RO5 Violations:
    1

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.14

    DETAILS
  7. α-Hydroxy Tamoxifen

    Name:
    trans-Hydroxy-tamoxifen

    Mol. Formula:
    C26H29NO2

    M.W.:
    387.52

    Type:
    Small molecule

    AlogP:
    4.97

    Polar Surface Area:
    32.70

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.55

    DETAILS
  8. ALA1908075

    Name:
    6a-Hydroxyestriol

    Mol. Formula:
    C18H24O4

    M.W.:
    304.39

    Type:
    Small molecule

    AlogP:
    2.07

    Polar Surface Area:
    80.92

    HBA:
    4

    HBD:
    4

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    N

    QED Weighted:
    0.59

    DETAILS
  9. 2-Hydroxyestriol

    Name:
    2-Hydroxyestriol

    Mol. Formula:
    C18H24O4

    M.W.:
    304.39

    Type:
    Small molecule

    AlogP:
    2.29

    Polar Surface Area:
    80.92

    HBA:
    4

    HBD:
    4

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    N

    QED Weighted:
    0.55

    DETAILS
  10. ALA1908068

    Name:
    Monoethyl-hexylphthalate

    Mol. Formula:
    C15H22O2

    M.W.:
    234.34

    Type:
    Small molecule

    AlogP:
    4.06

    Polar Surface Area:
    26.30

    HBA:
    2

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.66

    DETAILS
  11. ALA1908058

    Name:
    Carveol

    Mol. Formula:
    C10H16O

    M.W.:
    152.24

    Type:
    Small molecule

    AlogP:
    2.28

    Polar Surface Area:
    20.23

    HBA:
    1

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    Y

    QED Weighted:
    0.57

    DETAILS
  12. Tetrahydrocortisol

    Name:
    5beta-Pregnan-3a,11beta,17a,21-tetrol-20-one

    Mol. Formula:
    C21H34O5

    M.W.:
    366.50

    Type:
    Small molecule

    AlogP:
    1.65

    Polar Surface Area:
    97.99

    HBA:
    5

    HBD:
    4

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.60

    DETAILS
  13. ALA1908019

    Name:
    4-Pregnen-21-ol-3,11,20-trione

    Mol. Formula:
    C22H30O3

    M.W.:
    342.48

    Type:
    Small molecule

    AlogP:
    4.29

    Polar Surface Area:
    51.21

    HBA:
    3

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.75

    DETAILS
  14. ALA1908018

    Name:
    4-Pregnen-17a,21-diol-3,20-dione

    Mol. Formula:
    C25H34O7

    M.W.:
    446.54

    Type:
    Small molecule

    AlogP:
    3.23

    Polar Surface Area:
    117.97

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.60

    DETAILS
  15. ALA1908015

    Name:
    4-Hydroxyacetylphenol

    Mol. Formula:
    C8H8O3

    M.W.:
    152.15

    Type:
    Small molecule

    AlogP:
    0.57

    Polar Surface Area:
    57.53

    HBA:
    3

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    Y

    QED Weighted:
    0.61

    DETAILS
  16. ALA1908003

    Name:
    13-cis-Retinol

    Mol. Formula:
    C21H34O

    M.W.:
    302.50

    Type:
    Small molecule

    AlogP:
    5.98

    Polar Surface Area:
    20.23

    HBA:
    1

    HBD:
    1

    #RO5 Violations:
    1

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.47

    DETAILS
  17. ALA1907998

    Name:
    1,2-Dihydroxydiphenylamine

    Mol. Formula:
    C12H11NO2

    M.W.:
    201.22

    Type:
    Small molecule

    AlogP:
    2.84

    Polar Surface Area:
    52.49

    HBA:
    3

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    Y

    QED Weighted:
    0.65

    DETAILS
  18. (1S,2R,5R)-(+)-Isomenthol

    Name:
    Isomenthol

    Mol. Formula:
    C10H20O

    M.W.:
    156.27

    Type:
    Small molecule

    AlogP:
    2.44

    Polar Surface Area:
    20.23

    HBA:
    1

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    Y

    QED Weighted:
    0.62

    DETAILS
  19. ALA1231750

    Name:
    Hexafluoro-2-propanol

    Mol. Formula:
    C3H2F6O

    M.W.:
    168.04

    Type:
    Small molecule

    AlogP:
    1.47

    Polar Surface Area:
    20.23

    HBA:
    1

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    Y

    QED Weighted:
    0.54

    DETAILS
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