Details of the Drug

General Information of Drug (ID: DMGP8AX)

• Drug Name: Thiopental
• Synonyms: Intraval; Penthiobarbital; Pentothiobarbital; Thiomebumal; Thionembutal; Thiopentobarbital; Thiopentobarbitone; Thiopentone; Thiothal; Tiopentale; Trapanal; Thiopental [BAN]; Thiopental solution; Thiopentobarbituric acid; Tiopentale [Italian]; Sodium Pentothal (TN); Thiopental (TN); Thiopentone sodium (TN); Trapanal (TN); (+-)-Thiopental; (+/-)-THIOPENTAL; (+/-)-Thiopental solution; 2-Thio-5-ethyl-5-sec-pentylbarbituric acid; 4,6,(1H,5H)-Pyrimidinedione, 5-ethyldihydro-5-(1-methylbutyl)-2-thioxo-(9CI); 5-Ethyl-5-(1-methyl-butyl)-2-thioxo-dihydro-pyrimidine-4,6-dione; 5-Ethyl-5-(1-methylbutyl)-2-thiobarbituric acid; 5-ethyl-2-mercapto-5-(1-methylbutyl)pyrimidine-4,6(1H,5H)-dione; 5-ethyl-5-(1-methylbutyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione; 5-ethyl-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione

Indication

Disease Entry	ICD 11	Status	REF
Anaesthesia	9A78.6	Approved	[1], [2]

• Therapeutic Class: Hypnotics and Sedatives
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 242.34
  Topological Polar Surface Area (xlogp); 2.9
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• ADMET Property:
  Absorption: The drug is rapidly absorbed [3]
  BDDCS Class: Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 1: high solubility and high permeability [4]
  Clearance: The drug present in the plasma can be removed from the body at the rate of 8.2 mL/min/kg [5]
  Elimination: 0.5% of drug is excreted from urine in the unchanged form [4]
  Half-life: The concentration or amount of drug in body reduced by one-half in 3 - 8 hours [5]
  Metabolism: The drug is metabolized via the liver [6]
  MRTD: The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 20.632 micromolar/kg/day [7]
  Unbound Fraction: The unbound fraction of drug in plasma is 0.14% [5]
  Vd: Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 1.2 L/kg [5]
  Water Solubility: The ability of drug to dissolve in water is measured as 50 mg/mL [4]
• Chemical Identifiers:
  Formula: C11H18N2O2S
  IUPAC Name: 5-ethyl-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
  Canonical SMILES: CCCC(C)C1(C(=O)NC(=S)NC1=O)CC
  InChI: InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
  InChIKey: IUJDSEJGGMCXSG-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 3000715
  ChEBI ID: CHEBI:102166
  CAS Number: 76-75-5
  DrugBank ID: DB00599
  TTD ID: D00MYT
  INTEDE ID: DR1580

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fatty acid amide hydrolase (FAAH)	TTDP1UC	NOUNIPROTAC	Inhibitor	[8]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Mephenytoin 4-hydroxylase (CYP2C19) Main DME	DEGTFWK	CP2CJ_HUMAN	Substrate	[9]

Molecular Expression Atlas of This Drug

• The Studied Disease: Anaesthesia
• ICD Disease Classification: 9A78.6

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Fatty acid amide hydrolase (FAAH)	DTT	NO-GeName	2.65E-01	0.02	0.1
Mephenytoin 4-hydroxylase (CYP2C19)	DME	CYP2C19	7.66E-01	9.19E-03	4.88E-02

Drug-Drug Interaction (DDI) Information of This Drug

Coadministration of a Drug Treating the Same Disease as Thiopental

DDI Drug Name	DDI Drug ID	Severity	Mechanism	Disease	REF
Propofol	DMB4OLE	Moderate	Additive CNS depression effects by the combination of Thiopental and Propofol.	Corneal disease [9A76-9A78]	[27]

Coadministration of a Drug Treating the Disease Different from Thiopental (Comorbidity)

DDI Drug Name	DDI Drug ID	Severity	Mechanism	Comorbidity	REF
Mitotane	DMU1GX0	Minor	Increased metabolism of Thiopental caused by Mitotane mediated induction of CYP450 enzyme.	Adrenal cancer [2D11]	[28]
Nifedipine	DMSVOZT	Moderate	Increased metabolism of Thiopental caused by Nifedipine mediated induction of CYP450 enzyme.	Angina pectoris [BA40]	[29]
Aminophylline	DML2NIB	Moderate	Increased metabolism of Thiopental caused by Aminophylline mediated induction of CYP450 enzyme.	Asthma [CA23]	[30]
Olopatadine	DMKMWQG	Moderate	Additive CNS depression effects by the combination of Thiopental and Olopatadine.	Conjunctiva disorder [9A60]	[31]
Ethanol	DMDRQZU	Major	Additive CNS depression effects by the combination of Thiopental and Ethanol.	Cystitis [GC00]	[32]
Paroxetine	DM5PVQE	Minor	Increased metabolism of Thiopental caused by Paroxetine mediated induction of CYP450 enzyme.	Depression [6A70-6A7Z]	[33]
Esketamine	DMVU687	Moderate	Additive CNS depression effects by the combination of Thiopental and Esketamine.	Depression [6A70-6A7Z]	[34]
Nicardipine	DMCDYW7	Moderate	Increased metabolism of Thiopental caused by Nicardipine mediated induction of CYP450 enzyme.	Essential hypertension [BA00]	[29]
Rifampin	DMA8J1G	Minor	Increased metabolism of Thiopental caused by Rifampin mediated induction of CYP450 enzyme.	HIV-infected patients with tuberculosis [1B10-1B14]	[35]
Levamlodipine	DM92S6N	Moderate	Increased metabolism of Thiopental caused by Levamlodipine mediated induction of CYP450 enzyme.	Hypertension [BA00-BA04]	[29]
Verapamil	DMA7PEW	Moderate	Increased metabolism of Thiopental caused by Verapamil mediated induction of CYP450 enzyme.	Hypertension [BA00-BA04]	[36]
Flibanserin	DM70DTN	Moderate	Additive CNS depression effects by the combination of Thiopental and Flibanserin.	Mood disorder [6A60-6E23]	[37]
Thalidomide	DM70BU5	Moderate	Additive CNS depression effects by the combination of Thiopental and Thalidomide.	Multiple myeloma [2A83]	[31]
Apraclonidine	DMO4PVE	Moderate	Additive CNS depression effects by the combination of Thiopental and Apraclonidine.	Optic nerve disorder [9C40]	[38]
Biperiden	DME78OA	Moderate	Additive CNS depression effects by the combination of Thiopental and Biperiden.	Parkinsonism [8A00]	[39]
Tizanidine	DMR2IQ4	Moderate	Additive CNS depression effects by the combination of Thiopental and Tizanidine.	Tonus and reflex abnormality [MB47]	[40]
Propafenone	DMPIBJK	Minor	Increased metabolism of Thiopental caused by Propafenone.	Ventricular tachyarrhythmia [BC71]	[41]

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