Details of the Drug | DrugMAP

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
Structure
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 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]

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Molecular Interaction Atlas (MIA)

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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.