Details of the Drug

General Information of Drug (ID: DMOC1BX)

Drug Name
Paraldehyde
Synonyms UNII-S6M3YBG8QA; S6M3YBG8QA
Indication
Disease Entry ICD 11 Status REF
Insomnia 7A00-7A0Z Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 132.16
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
ADMET Property
Bioavailability
The bioavailability of drug is 93% []
Elimination
70-80% is metabolized to carbon dioxide and subsequently exhaled, 11-28% is exhaled as the parent compound, and only 0.1-2.5% is excreted in the urine as the parent compound [2]
Half-life
The concentration or amount of drug in body reduced by one-half in 7.5 hours [2]
Metabolism
The drug is metabolized via oxidation by aldehyde dehydrogenase [3]
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 3242.823 micromolar/kg/day [4]
Chemical Identifiers
Formula
C6H12O3
IUPAC Name
2,4,6-trimethyl-1,3,5-trioxane
Canonical SMILES
CC1OC(OC(O1)C)C
InChI
InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3
InChIKey
SQYNKIJPMDEDEG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
31264
ChEBI ID
CHEBI:27909
CAS Number
123-63-7
DrugBank ID
DB09117
TTD ID
D0P9EA
INTEDE ID
DR1238

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Aldehyde dehydrogenase 2 (ALDH2)
Main DME 		DEWYTJB ALDH2_HUMAN Substrate [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Drug-Drug Interaction (DDI) Information of This Drug

Coadministration of a Drug Treating the Disease Different from Paraldehyde (Comorbidity)
DDI Drug Name DDI Drug ID Severity Mechanism Comorbidity REF
Oliceridine DM6MDCF Major Additive CNS depression effects by the combination of Paraldehyde and Oliceridine. Acute pain [MG31] [6]
Esketamine DMVU687 Moderate Additive CNS depression effects by the combination of Paraldehyde and Esketamine. Depression [6A70-6A7Z] [7]
Allopregnanolone DMNLHAC Moderate Additive CNS depression effects by the combination of Paraldehyde and Allopregnanolone. Mental/behavioural/neurodevelopmental disorder [6E20-6E8Z] [8]
Lasmiditan DMXLVDT Moderate Additive CNS depression effects by the combination of Paraldehyde and Lasmiditan. Migraine [8A80] [9]

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 Paraldehyde. J Appl Toxicol. 1991 Oct;11(5):379-81.
3 Sweeny DJ, Li W, Clough J, Bhamidipati S, Singh R, Park G, Baluom M, Grossbard E, Lau DT: Metabolism of fostamatinib, the oral methylene phosphate prodrug of the spleen tyrosine kinase inhibitor R406 in humans: contribution of hepatic and gut bacterial processes to the overall biotransformation. Drug Metab Dispos. 2010 Jul;38(7):1166-76. doi: 10.1124/dmd.110.032151. Epub 2010 Apr 6.
4 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
5 Paraldehyde. J Appl Toxicol. 1991 Oct;11(5):379-81.
6 US Food and Drug Administration "FDA warns about serious risks and death when combining opioid pain or cough medicines with benzodiazepines requires its strongest warning.".
7 Cerner Multum, Inc. "Australian Product Information.".
8 Product Information. Zulresso (brexanolone). Sage Therapeutics, Inc., Cambridge, MA.
9 Product Information. Reyvow (lasmiditan). Lilly, Eli and Company, Indianapolis, IN.