ID: ALA189853

Max Phase: Preclinical

Molecular Formula: C17H18O3

Molecular Weight: 270.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)Cc1cccc(OCCCc2ccccc2)c1

Standard InChI:  InChI=1S/C17H18O3/c18-17(19)13-15-8-4-10-16(12-15)20-11-5-9-14-6-2-1-3-7-14/h1-4,6-8,10,12H,5,9,11,13H2,(H,18,19)

Standard InChI Key:  AQQYWANZJLPOEA-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: 270.33

Molecular Weight (Monoisotopic): 270.1256

AlogP: 3.33

#Rotatable Bonds: 7

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.21

CX Basic pKa:

CX LogP: 3.91

CX LogD: 0.88

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -0.41

References

1. Chen W, Wu H, Hernandez RJ, Mehta AK, Ticku MK, France CP, Coop A..  (2005)  Ethers of 3-hydroxyphenylacetic acid as selective gamma-hydroxybutyric acid receptor ligands.,  15  (13): [PMID:15927467] [10.1016/j.bmcl.2005.05.011]

Source

Source(1):

• Scientific Literature