(S)-[11C]-ibuprofen

ID: ALA1778537

Chembl Id: CHEMBL1778537

PubChem CID: 54586625

Max Phase: Preclinical

Molecular Formula: C13H18O2

Molecular Weight: 206.28

Molecule Type: Small molecule

Names and Identifiers

Synonyms: (S)-[11C]-Ibuprofen | (S)-[11C]-Ibuprofen|CHEMBL1778537

Canonical SMILES:  CC(C)Cc1ccc([C@H]([11CH3])C(=O)O)cc1

Standard InChI:  InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1/i3-1

Standard InChI Key:  HEFNNWSXXWATRW-PIFLBFKISA-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

Calculated Properties

Molecular Weight: 206.28

Molecular Weight (Monoisotopic): 206.1307

AlogP: 3.07

#Rotatable Bonds: 4

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.85

CX Basic pKa: ┄

CX LogP: 3.84

CX LogD: 1.34

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.82

Np Likeness Score: 0.14

References

1. Kikuchi T, Okada M, Nengaki N, Furutsuka K, Wakizaka H, Okamura T, Zhang MR, Kato K..  (2011)  Efficient synthesis and chiral separation of 11C-labeled ibuprofen assisted by DMSO for imaging of in vivo behavior of the individual isomers by positron emission tomography.,  19  (10): [PMID:21515058] [10.1016/j.bmc.2011.03.041]

Source

Source(1):

• Scientific Literature