ID: ALA3758918

Max Phase: Preclinical

Molecular Formula: C16H17FO3

Molecular Weight: 276.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(COc2ccc(OCC[18F])cc2)cc1

Standard InChI:  InChI=1S/C16H17FO3/c1-18-14-4-2-13(3-5-14)12-20-16-8-6-15(7-9-16)19-11-10-17/h2-9H,10-12H2,1H3/i17-1

Standard InChI Key:  JCAQQOLIETVPQV-SJPDSGJFSA-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: 276.31

Molecular Weight (Monoisotopic): 276.1162

AlogP: 3.62

#Rotatable Bonds: 7

Polar Surface Area: 27.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -0.58

References

1. Yang Y, Fu H, Cui M, Peng C, Liang Z, Dai J, Zhang Z, Lin C, Liu B..  (2015)  Preliminary evaluation of fluoro-pegylated benzyloxybenzenes for quantification of β-amyloid plaques by positron emission tomography.,  104  [PMID:26435514] [10.1016/j.ejmech.2015.09.028]

Source

Source(1):

• Scientific Literature