Molecule ID: 44591583

IUPAC Name: 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile

Description: The molecule is a member of the class of benzoxaboroles that is 5-hydroxy-1,3-dihydro-2,1-benzoxaborole in which the phenolic hydrogen has been replaced by a 4-cyanophenyl group. A phosphodiesterase 4 inhibitor that is used for treatment of mild to moderate atopic dermatitis in children and adults. It has a role as a phosphodiesterase IV inhibitor, an antipsoriatic and a non-steroidal anti-inflammatory drug. It is a benzoxaborole, an aromatic ether and a nitrile.

SMILES: N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1

SELFIES: [N][#C][C][=C][C][=C][Branch2][Ring1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][B][Ring1][=Branch1][O][C][=C][Ring1][P]

InChI: InChI=1S/C14H10BNO3/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17/h1-7,17H,9H2

Molecular Properties:
- Polar Surface Area: 62.5 Ų
- LogP: nan