4-fluoro-5-hydroxypentane-2,3-dione

ID: ALA5284278

Max Phase: Preclinical

Molecular Formula: C5H7FO3

Molecular Weight: 134.11

Names and Identifiers

Canonical SMILES:  CC(=O)C(=O)C(F)CO

Standard InChI:  InChI=1S/C5H7FO3/c1-3(8)5(9)4(6)2-7/h4,7H,2H2,1H3

Standard InChI Key:  BTEZDCOAIUGWAC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.0719   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.0316    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    1.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
  5  7  2  0
  5  8  1  0
  1  9  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5284278

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 134.11

Molecular Weight (Monoisotopic): 134.0379

AlogP: -0.53

#Rotatable Bonds: 3

Polar Surface Area: 54.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.69

CX Basic pKa: ┄

CX LogP: -0.01

CX LogD: -0.01

Aromatic Rings: ┄

Heavy Atoms: 9

QED Weighted: 0.53

Np Likeness Score: 0.09

References

1. Chen J, Lu Y, Ye X, Emam M, Zhang H, Wang H..  (2020)  Current advances in Vibrio harveyi quorum sensing as drug discovery targets.,  207  [PMID:32871343] [10.1016/j.ejmech.2020.112741]

Source

Source(1):

• Scientific Literature