Details of the Drug

General Information of Drug (ID: DMUQE2A)

Drug Name
Dexmethylphenidate
Synonyms
Dexmethylphenidate; Dexmethylphenidate (INN); Dexmethylphenidate [INN]; Focalin; Focalin XR; M32RH9MFGP; Methyl D-phenidate; d-Methylphenidate; Attenade; Dex methylphenidate; d-threo-Methylphenidate; dex-methylphenidate; dexmethylphenidatum; dexmetilfenidato; threo-(+)-Methylphenidate; (+)-threo-Methylphenidate; 40431-64-9; CHEBI:51860; CHEMBL827; D-MPH; D-TMP; UNII-M32RH9MFGP; methyl (2R)-2-phenyl-2-[(2R)-piperidin-2-yl]acetate; methyl (2R)-phenyl[(2R)-piperidin-2-yl]acetate; methyl (R)-phenyl[(R)-piperidin-2-yl]acetate
Indication
Disease Entry ICD 11 Status REF
Attention deficit hyperactivity disorder 6A05.Z Suspended []
Affected Organisms
Humans and other mammals
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 233.31
Logarithm of the Partition Coefficient (xlogp) 0.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
ADMET Property
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 1: high solubility and high permeability [1]
Clearance
The drug present in the plasma can be removed from the body at the rate of 6.67 mL/min/kg [2]
Elimination
0.5% of drug is excreted from urine in the unchanged form [1]
Half-life
The concentration or amount of drug in body reduced by one-half in 8 hours [2]
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 1.06 micromolar/kg/day [3]
Unbound Fraction
The unbound fraction of drug in plasma is 0.87% [2]
Vd
Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 2.65 L/kg [2]
Chemical Identifiers
Formula
C14H19NO2
IUPAC Name
methyl (2R)-2-phenyl-2-[(2R)-piperidin-2-yl]acetate
Canonical SMILES
COC(=O)C(C1CCCCN1)C2=CC=CC=C2
InChI
InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1
InChIKey
DUGOZIWVEXMGBE-CHWSQXEVSA-N
Cross-matching ID
PubChem CID
154101
ChEBI ID
CHEMBL51860
CAS Number
40431-64-9
UNII
M32RH9MFGP
DrugBank ID
DB06701
INTEDE ID
DR1760
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Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Carboxylesterase 1 (CES1)
Main DME 		DEB30C5 EST1_HUMAN Substrate [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 BDDCS applied to over 900 drugs
2 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3 Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
4 Dexmethylphenidate hydrochloride in the treatment of attention deficit hyperactivity disorder. Neuropsychiatr Dis Treat. 2006 Dec;2(4):467-73.