ID: ALA3244578

Max Phase: Preclinical

Molecular Formula: C13H16O3

Molecular Weight: 220.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cc(C2CCCCC2)ccc1O

Standard InChI:  InChI=1S/C13H16O3/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h6-9,14H,1-5H2,(H,15,16)

Standard InChI Key:  GZEPXNUXMPYSOQ-UHFFFAOYSA-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: 220.27

Molecular Weight (Monoisotopic): 220.1099

AlogP: 3.14

#Rotatable Bonds: 2

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.77

CX Basic pKa:

CX LogP: 4.09

CX LogD: 0.60

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.80

Np Likeness Score: 0.31

References

1. Hannah J, Ruyle WV, Jones H, Matzuk AR, Kelly KW, Witzel BE, Holtz WJ, Houser RA, Shen TY, Sarett LH..  (1978)  Novel analgesic-antiinflammatory salicylates.,  21  (11): [PMID:309947] [10.1021/jm00209a001]

2. Yang Y,Borel T,de Azambuja F,Johnson D,Sorrentino JP,Udokwu C,Davis I,Liu A,Altman RA.  (2021)  Diflunisal Derivatives as Modulators of ACMS Decarboxylase Targeting the Tryptophan-Kynurenine Pathway.,  64  (1.0): [PMID:33369426] [10.1021/acs.jmedchem.0c01762]

Source

Source(1):

• Scientific Literature