ID: ALA151429

Max Phase: Preclinical

Molecular Formula: C8H8O5

Molecular Weight: 184.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)Cc1cc(O)c(O)c(O)c1

Standard InChI:  InChI=1S/C8H8O5/c9-5-1-4(3-7(11)12)2-6(10)8(5)13/h1-2,9-10,13H,3H2,(H,11,12)

Standard InChI Key:  DOUMISZLKFGEAX-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 184.15

Molecular Weight (Monoisotopic): 184.0372

AlogP: 0.43

#Rotatable Bonds: 2

Polar Surface Area: 97.99

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.31

CX Basic pKa:

CX LogP: 0.70

CX LogD: -2.74

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.50

Np Likeness Score: 0.84

References

1. Gomes CA, da Cruz TG, Andrade JL, Milhazes N, Borges F, Marques MP..  (2003)  Anticancer activity of phenolic acids of natural or synthetic origin: a structure-activity study.,  46  (25): [PMID:14640548] [10.1021/jm030956v]

2. Benfeito S, Oliveira C, Fernandes C, Cagide F, Teixeira J, Amorim R, Garrido J, Martins C, Sarmento B, Silva R, Remião F, Uriarte E, Oliveira PJ, Borges F..  (2019)  Fine-tuning the neuroprotective and blood-brain barrier permeability profile of multi-target agents designed to prevent progressive mitochondrial dysfunction.,  167  [PMID:30784884] [10.1016/j.ejmech.2019.01.055]

Source

Source(1):

• Scientific Literature