Selegiline hydrochlorideProduct ingredient for Selegiline

Name
Selegiline hydrochloride
Drug Entry
Selegiline

A selective, irreversible inhibitor of Type B monoamine oxidase. It is used in newly diagnosed patients with Parkinson's disease. It may slow progression of the clinical disease and delay the requirement for levodopa therapy. It also may be given with levodopa upon onset of disability. (From AMA Drug Evaluations Annual, 1994, p385) The compound without isomeric designation is Deprenyl.

Accession Number
DBSALT000260
Structure
Thumb
Synonyms
Selegiline HCl
UNII
6W731X367Q
CAS Number
14611-52-0
Weight
Average: 223.742
Monoisotopic: 223.112777288
Chemical Formula
C13H18ClN
InChI Key
IYETZZCWLLUHIJ-UTONKHPSSA-N
InChI
InChI=1S/C13H17N.ClH/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13;/h1,5-9,12H,10-11H2,2-3H3;1H/t12-;/m1./s1
IUPAC Name
methyl[(2R)-1-phenylpropan-2-yl](prop-2-yn-1-yl)amine hydrochloride
SMILES
Cl.[H][C@@](C)(CC1=CC=CC=C1)N(C)CC#C
PubChem Compound
26758
ChemSpider
24931
ChEBI
9087
ChEMBL
CHEMBL1200904
Wikipedia
Selegiline
Predicted Properties
PropertyValueSource
Water Solubility0.0254 mg/mLALOGPS
logP3.08ALOGPS
logP2.85ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)8.67ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity61.35 m3·mol-1ChemAxon
Polarizability22.49 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon