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

Topological Polar Surface Area (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% [2]
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 [3]
Half-life: The concentration or amount of drug in body reduced by one-half in 7.5 hours [3]
Metabolism: The drug is metabolized via oxidation by aldehyde dehydrogenase [4]
MRTD: The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 3242.823 micromolar/kg/day [5]

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	[6]

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Molecular Interaction Atlas (MIA)

MIA Detail

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]	[11]
Esketamine	DMVU687	Moderate	Additive CNS depression effects by the combination of Paraldehyde and Esketamine.	Depression [6A70-6A7Z]	[12]
Allopregnanolone	DMNLHAC	Moderate	Additive CNS depression effects by the combination of Paraldehyde and Allopregnanolone.	Mental/behavioural/neurodevelopmental disorder [6E20-6E8Z]	[13]
Lasmiditan	DMXLVDT	Moderate	Additive CNS depression effects by the combination of Paraldehyde and Lasmiditan.	Migraine [8A80]	[14]
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References

1	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2	FDA approval: ado-trastuzumab emtansine for the treatment of patients with HER2-positive metastatic breast cancer. Clin Cancer Res. 2014 Sep 1;20(17):4436-41.
3	Paraldehyde. J Appl Toxicol. 1991 Oct;11(5):379-81.
4	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.
5	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
6	Paraldehyde. J Appl Toxicol. 1991 Oct;11(5):379-81.
7	Effects of ALDH2, CYP1A1, and CYP2E1 genetic polymorphisms and smoking and drinking habits on toluene metabolism in humans. Toxicol Appl Pharmacol. 1995 Aug;133(2):295-304.
8	Pharmacokinetics and disposition of silodosin (KMD-3213). Yakugaku Zasshi. 2006 Mar;126 Spec no.:237-45.
9	Mitochondrial aldehyde dehydrogenase mediates vasodilator responses of glyceryl trinitrate and sodium nitrite in the pulmonary vascular bed of the rat. Am J Physiol Heart Circ Physiol. 2010 Sep;299(3):H819-26.
10	OSHA Occupational Chemical Database: drug information.
11	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.".
12	Cerner Multum, Inc. "Australian Product Information.".
13	Product Information. Zulresso (brexanolone). Sage Therapeutics, Inc., Cambridge, MA.
14	Product Information. Reyvow (lasmiditan). Lilly, Eli and Company, Indianapolis, IN.