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
RONZAEMNMFQXRA-MRXNPFEDSA-N
InChIKey
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
Cross-matching ID
PubChem CID
3085218
CAS Number
61337-87-9
UNII
4685R51V7M
DrugBank ID
DB06678
INTEDE ID
DR0625

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.