Details of the Drug

General Information of Drug (ID: DMY6T31)

• Drug Name: Isoflurane
• Synonyms: Aerrane; Forane; Forene; IsoFlo; Isoflurano; Isofluranum; AErrane (Veterinary); Forane (TN); Isoflurane [Anaesthetics, volatile]; Isoflurano [INN-Spanish]; Isofluranum [INN-Latin]; R-E 235dal; Isoflurane (JP15/USP/INN); Isoflurane [USAN:BAN:INN:JAN]; Isoflurane [USAN:INN:BAN:JAN]; Ether, 1-chloro-2,2,2-trifluoroethyl difluoromethyl; 1-Chloro-2,2,2-trifluoroethyl difluoromethyl ether; 2-Chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane; 2-chloro-2-difluoromethoxy-1,1,1-trifluoroethane

Indication

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

• Therapeutic Class: Anesthetics
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 184.49
  Topological Polar Surface Area (xlogp); 2.1
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C3H2ClF5O
  IUPAC Name: 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane
  Canonical SMILES: C(C(F)(F)F)(OC(F)F)Cl
  InChI: InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H
  InChIKey: PIWKPBJCKXDKJR-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 3763
  ChEBI ID: CHEBI:6015
  CAS Number: 26675-46-7
  DrugBank ID: DB00753
  TTD ID: D0DP6L
  INTEDE ID: DR0885

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glutamate receptor AMPA (GRIA)	TTAN6JD	NOUNIPROTAC	Agonist	[3], [4]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 2E1 (CYP2E1)	DEVDYN7	CP2E1_HUMAN	Substrate	[5]
Cytochrome P450 2B6 (CYP2B6)	DEPKLMQ	CP2B6_HUMAN	Substrate	[6]

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
Glutamate receptor AMPA (GRIA)	DTT	NO-GeName	1.79E-04	-0.69	-0.58
Cytochrome P450 2E1 (CYP2E1)	DME	CYP2E1	1.87E-04	-1.20E-01	-3.22E-01
Cytochrome P450 2B6 (CYP2B6)	DME	CYP2B6	4.88E-01	-1.69E-05	-1.28E-04

Drug-Drug Interaction (DDI) Information of This Drug

Coadministration of a Drug Treating the Same Disease as Isoflurane

DDI Drug Name	DDI Drug ID	Severity	Mechanism	Disease	REF
Propofol	DMB4OLE	Moderate	Additive cardiorespiratory depression effects by the combination of Isoflurane and Propofol.	Corneal disease [9A76-9A78]	[34]

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

DDI Drug Name	DDI Drug ID	Severity	Mechanism	Comorbidity	REF
Ceritinib	DMB920Z	Moderate	Decreased metabolism of Isoflurane caused by Ceritinib mediated inhibition of CYP450 enzyme.	Lung cancer [2C25]	[35]
Amiodarone	DMUTEX3	Moderate	Potentiate the pharmacologic effects by the combination of Isoflurane and Amiodarone.	Ventricular tachyarrhythmia [BC71]	[36]

References

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