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(4-Fluoro-phenyl)-(2-hydroxy-ethyl)-dimethyl-ammonium ID: ALA316976
Chembl Id: CHEMBL316976
PubChem CID: 44335201
Max Phase: Preclinical
Molecular Formula: C10H15FNO+
Molecular Weight: 184.23
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C[N+](C)(CCO)c1ccc(F)cc1
Standard InChI: InChI=1S/C10H15FNO/c1-12(2,7-8-13)10-5-3-9(11)4-6-10/h3-6,13H,7-8H2,1-2H3/q+1
Standard InChI Key: GWVXEQBIKFHHJK-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 184.23Molecular Weight (Monoisotopic): 184.1132AlogP: 1.38#Rotatable Bonds: 3Polar Surface Area: 20.23Molecular Species: NEUTRALHBA: 1HBD: 1#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.95CX Basic pKa: ┄CX LogP: -2.51CX LogD: -2.51Aromatic Rings: 1Heavy Atoms: 13QED Weighted: 0.70Np Likeness Score: 0.00
References 1. Geldenhuys WJ, Lockman PR, McAfee JH, Fitzpatrick KT, Van der Schyf CJ, Allen DD.. (2004) Molecular modeling studies on the active binding site of the blood-brain barrier choline transporter., 14 (12): [PMID:15149650 ] [10.1016/j.bmcl.2004.04.020 ]