Details of the Drug

General Information of Drug (ID: DMR7U8F)

Drug Name
Etoperidone
Synonyms
Etoperidona; Etoperidona [INN-Spanish]; Etoperidona [Spanish]; Etoperidone [INN]; Etoperidonum; Etoperidonum [INN-Latin]; ETOPERIDONE; IZBNNCFOBMGTQX-UHFFFAOYSA-N; KAI6MVO39Z; L001188; ZINC3830815; 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4,5-diethyl-1,2,4-triazol-3-one; 52942-31-1; AC1L242J; AC1Q3SR1; ACM52942311; BDBM82438; CAS_52942-31-1; CHEBI:135589; CHEMBL1743259; DB09194; DTXSID0023034; NSC_40589; PDSP1_000523; PDSP2_000521; SCHEMBL49314; UNII-KAI6MVO39Z
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 377.9
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
ADMET Property
Absorption Cmax
The maximum plasma concentration (Cmax) of drug is 0.53 mg/L [1]
Absorption Tmax
The time to maximum plasma concentration (Tmax) is 71 min [1]
Bioavailability
The bioavailability of drug is 69% [1]
Clearance
The clearance of drug is 1.01 mL/min [2]
Elimination
The elimination of an oral dose of etoperidone presents a division of 78.8% found in urine and 9.6% found in faeces [2]
Half-life
The concentration or amount of drug in body reduced by one-half in 21.7 hours [2]
Vd
The volume of distribution (Vd) of drug is 0.23-0.69 L/kg []
Chemical Identifiers
Formula
C19H28ClN5O
IUPAC Name
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4,5-diethyl-1,2,4-triazol-3-one
Canonical SMILES
CCC1=NN(C(=O)N1CC)CCCN2CCN(CC2)C3=CC(=CC=C3)Cl
InChI
IZBNNCFOBMGTQX-UHFFFAOYSA-N
InChIKey
1S/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3
Cross-matching ID
PubChem CID
40589
ChEBI ID
CHEBI:135589
CAS Number
52942-31-1
DrugBank ID
DB09194
INTEDE ID
DR0668

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
5-hydroxytryptamine receptor 1A (HTR1A) OT38K9MK 5HT1A_HUMAN Protein Interaction/Cellular Processes [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Craig RM, Murphy P, Gibson TP, Quintanilla A, Chao GC, Cochrane C, Patterson A, Atkinson AJ Jr: Kinetic analysis of D-xylose absorption in normal subjects and in patients with chronic renal failure. J Lab Clin Med. 1983 Mar;101(3):496-506.
2 Evaluation of the absorption, excretion and metabolism of [14C] etoperidone in man. Xenobiotica. 2001 Nov;31(11):823-39. doi: 10.1080/00498250110091758 .
3 In vitro identification of metabolic pathways and cytochrome P450 enzymes involved in the metabolism of etoperidone. Xenobiotica. 2002 Nov;32(11):949-62.
4 Binding of antidepressants to human brain receptors: focus on newer generation compounds. Psychopharmacology (Berl). 1994 May;114(4):559-65. doi: 10.1007/BF02244985.