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  1. ALA5314355

    Name:
    POLYMYXIN B SULFATE

    Mol. Formula:

    M.W.:

    Type:
    Protein

    AlogP:
    ---

    Polar Surface Area:
    ---

    HBA:
    ---

    HBD:
    ---

    #RO5 Violations:
    na

    #Rotatable Bonds:
    ---

    Passes Ro3:
    ---

    QED Weighted:
    ---

    DETAILS
  2. ALA4799861

    Name:
    4-(4-(2'-(tert-Butyl)-7'-oxo-6',7'-dihydro-2'H-spiro[piperidine-4,5'-pyranoShow More

    Mol. Formula:
    C27H28N4O5

    M.W.:
    488.54

    Type:
    Unknown

    AlogP:
    4.04

    Polar Surface Area:
    114.62

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.59

    DETAILS
  3. ALA4762472

    Name:
    4-(4-(2'-(tert-Butyl)-7'-oxo-6',7'-dihydro-2'H-spiro[piperidine-4,5'-pyranoShow More

    Mol. Formula:
    C29H33N5O5

    M.W.:
    531.61

    Type:
    Unknown

    AlogP:
    4.10

    Polar Surface Area:
    117.86

    HBA:
    8

    HBD:
    1

    #RO5 Violations:
    1

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.53

    DETAILS
  4. Sisomicin sulfate

    Name:
    SISOMICIN SULFATE

    Mol. Formula:
    C38H84N10O34S5

    M.W.:
    1385.46

    Type:
    Small molecule

    AlogP:
    -3.85

    Polar Surface Area:
    213.72

    HBA:
    12

    HBD:
    8

    #RO5 Violations:
    2

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.20

    DETAILS
  5. Trihydroxyethylrutin

    Name:
    TROXERUTIN

    Mol. Formula:
    C33H42O19

    M.W.:
    742.68

    Type:
    Small molecule

    AlogP:
    -2.69

    Polar Surface Area:
    297.12

    HBA:
    19

    HBD:
    10

    #RO5 Violations:
    3

    #Rotatable Bonds:
    15

    Passes Ro3:
    N

    QED Weighted:
    0.08

    DETAILS
  6. Cholesteryl acetate

    Name:
    CHOLESTERYL ACETATE

    Mol. Formula:
    C29H48O2

    M.W.:
    428.70

    Type:
    Small molecule

    AlogP:
    7.96

    Polar Surface Area:
    26.30

    HBA:
    2

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.32

    DETAILS
  7. ALA3138727

    Name:
    SMILAGENIN ACETATE

    Mol. Formula:
    C29H46O4

    M.W.:
    458.68

    Type:
    Small molecule

    AlogP:
    6.36

    Polar Surface Area:
    44.76

    HBA:
    4

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.43

    DETAILS
  8. ALA3138725

    Name:
    ANDROSTERONE SODIUM SULFATE

    Mol. Formula:
    C19H29NaO5S

    M.W.:
    392.49

    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
  9. β-Estradiol 3,17-diacetate

    Name:
    ESTRADIOL DIACETATE

    Mol. Formula:
    C22H28O4

    M.W.:
    356.46

    Type:
    Small molecule

    AlogP:
    4.40

    Polar Surface Area:
    52.60

    HBA:
    4

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.58

    DETAILS
  10. ALA3138723

    Name:
    VERATRINE SULFATE

    Mol. Formula:
    C36H53NO15S

    M.W.:
    771.88

    Type:
    Small molecule

    AlogP:
    1.36

    Polar Surface Area:
    178.61

    HBA:
    12

    HBD:
    6

    #RO5 Violations:
    3

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.25

    DETAILS
  11. ALA3138722

    Name:
    OXONITINE

    Mol. Formula:
    C33H43NO12

    M.W.:
    645.70

    Type:
    Small molecule

    AlogP:
    -0.22

    Polar Surface Area:
    170.52

    HBA:
    12

    HBD:
    3

    #RO5 Violations:
    2

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.24

    DETAILS
  12. ALA3138721

    Name:
    TETRAHYDROCORTISONE-21-ACETATE

    Mol. Formula:
    C23H34O6

    M.W.:
    406.52

    Type:
    Small molecule

    AlogP:
    2.43

    Polar Surface Area:
    100.90

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.70

    DETAILS
  13. ALA3138720

    Name:
    LITHOCHOL-11-ENIC ACID

    Mol. Formula:
    C24H38O3

    M.W.:
    374.57

    Type:
    Small molecule

    AlogP:
    5.28

    Polar Surface Area:
    57.53

    HBA:
    2

    HBD:
    2

    #RO5 Violations:
    1

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.66

    DETAILS
  14. ALA3138719

    Name:
    ATRACTYLOSIDE POTASSIUM

    Mol. Formula:
    C30H44K2O16S2

    M.W.:
    803.00

    Type:
    Small molecule

    AlogP:
    1.67

    Polar Surface Area:
    249.72

    HBA:
    13

    HBD:
    5

    #RO5 Violations:
    2

    #Rotatable Bonds:
    11

    Passes Ro3:
    N

    QED Weighted:
    0.09

    DETAILS
  15. ALA3138718

    Name:
    TRIDESACETOXYKHIVORIN

    Mol. Formula:
    C26H36O7

    M.W.:
    460.57

    Type:
    Small molecule

    AlogP:
    2.98

    Polar Surface Area:
    112.66

    HBA:
    7

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.44

    DETAILS
  16. ALA3138717

    Name:
    DEACETOXY-7-OXISOGEDUNIN

    Mol. Formula:
    C26H30O6

    M.W.:
    438.52

    Type:
    Small molecule

    AlogP:
    4.20

    Polar Surface Area:
    86.11

    HBA:
    6

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.48

    DETAILS
  17. ALA3138716

    Name:
    RHODINYL ACETATE

    Mol. Formula:
    C12H22O2

    M.W.:
    198.31

    Type:
    Small molecule

    AlogP:
    3.32

    Polar Surface Area:
    26.30

    HBA:
    2

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.46

    DETAILS
  18. ALA3138715

    Name:
    Tfa-VAL-TYR-VAL-OH

    Mol. Formula:
    C21H28F3N3O6

    M.W.:
    475.46

    Type:
    Small molecule

    AlogP:
    1.35

    Polar Surface Area:
    144.83

    HBA:
    5

    HBD:
    5

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.35

    DETAILS
  19. ALA3138714

    Name:
    DIHYDROGEDUNIC ACID, METHYL ESTER

    Mol. Formula:
    C26H36O8

    M.W.:
    476.57

    Type:
    Small molecule

    AlogP:
    2.99

    Polar Surface Area:
    108.50

    HBA:
    8

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.34

    DETAILS
  20. ALA3138713

    Name:
    CHOL-11-ENIC ACID

    Mol. Formula:
    C24H36O3

    M.W.:
    372.55

    Type:
    Small molecule

    AlogP:
    5.49

    Polar Surface Area:
    54.37

    HBA:
    2

    HBD:
    1

    #RO5 Violations:
    1

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.66

    DETAILS
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