Details of the Drug

General Information of Drug (ID: DMKEGI3)

Drug Name
Esmirtazapine
Synonyms
Esmirtazapine; Esmirtazapine [INN]; Org 44-20; Org-44-20; ZINC968310; (+)-Mirtazapine; (S)-1,2,3,4,10,14b-Hexahydro-2-methylpyrazino(2,1-a)pyrido(2,3-c)(2)benzazepine; 4685R51V7M; 61337-87-9; AC1MJ43F; BIDD:PXR0200; CHEMBL1366933; DB06678; EINECS 262-714-0; PDSP1_001530; PDSP2_001514; SCHEMBL49330; UNII-4685R51V7M
Affected Organisms
Humans and other mammals
ATC Code
N06AX11: Esmirtazapine
N06AX: Other antidepressants
N06A: ANTIDEPRESSANTS
N06: PSYCHOANALEPTICS
N: NERVOUS SYSTEM
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 265.35
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
ADMET Property
Half-life
The concentration or amount of drug in body reduced by one-half in 10 hours [1]
Chemical Identifiers
Formula
C17H19N3
IUPAC Name
(7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
Canonical SMILES
CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4
InChI
InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3/t16-/m1/s1
InChIKey
RONZAEMNMFQXRA-MRXNPFEDSA-N
Cross-matching ID
PubChem CID
3085218
CAS Number
61337-87-9
UNII
4685R51V7M
DrugBank ID
DB06678
INTEDE ID
DR0625
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 2D6 (CYP2D6)
Main DME 		DECB0K3 CP2D6_HUMAN Substrate [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
2 Residual effects of esmirtazapine on actual driving performance: overall findings and an exploratory analysis into the role of CYP2D6 phenotype. Psychopharmacology (Berl). 2011 May;215(2):321-32.