ID: ALA393458

Max Phase: Preclinical

Molecular Formula: C9H12O6

Molecular Weight: 216.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OC[C@H](OC(C)=O)C(=O)C(C)=O

Standard InChI:  InChI=1S/C9H12O6/c1-5(10)9(13)8(15-7(3)12)4-14-6(2)11/h8H,4H2,1-3H3/t8-/m0/s1

Standard InChI Key:  RJTZPRQEDHJPHV-QMMMGPOBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 216.19

Molecular Weight (Monoisotopic): 216.0634

AlogP: -0.36

#Rotatable Bonds: 5

Polar Surface Area: 86.74

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -0.02

CX LogD: -0.02

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.46

Np Likeness Score: 0.86

References

1. Frezza M, Soulère L, Balestrino D, Gohar M, Deshayes C, Queneau Y, Forestier C, Doutheau A..  (2007)  Ac2-DPD, the bis-(O)-acetylated derivative of 4,5-dihydroxy-2,3-pentanedione (DPD) is a convenient stable precursor of bacterial quorum sensing autoinducer AI-2.,  17  (5): [PMID:17169556] [10.1016/j.bmcl.2006.11.076]

Source

Source(1):

• Scientific Literature