ID: ALA5266781

Max Phase: Preclinical

Molecular Formula: C9H10O4

Molecular Weight: 182.17

Representations

Canonical SMILES:  O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2

Standard InChI:  InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H,10,11)(H,12,13)/t4-,5+,6-,7+

Standard InChI Key:  NIDNOXCRFUCAKQ-UMRXKNAASA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 182.17

Molecular Weight (Monoisotopic): 182.0579

AlogP: 0.59

#Rotatable Bonds: 2

Polar Surface Area: 74.60

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.74

CX Basic pKa:

CX LogP: 0.42

CX LogD: -4.48

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.61

Np Likeness Score: 0.29

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