Details of the Drug

General Information of Drug (ID: DM4SJ5Y)

• Drug Name: Acetic Acid, Glacial
• Synonyms: ethanoic acid; 64-19-7; Ethylic acid; Acetic acid glacial; Acetic acid, glacial; Methanecarboxylic acid; Glacial acetic acid; Vinegar acid; Acetasol; Acide acetique; Essigsaeure; Aci-jel; Azijnzuur; Vinegar; Kyselina octova; Acido acetico; Octowy kwas; Pyroligneous acid; HOAc; Azijnzuur [Dutch]; Ethanoic acid monomer; acetyl alcohol; Aceticum acidum; Essigsaeure [German]; ethoic acid; Caswell No 003; Otic Tridesilon; Octowy kwas [Polish]; Otic Domeboro; Acetic acid (natural); Kyselina octova [Czech]; Acide acetique [French]; Orlex; Vosol; Acetic Acid 025% In Plastic Container

Indication

Disease Entry	ICD 11	Status	REF
infection in the ear canal	AA0Y	Approved	[1]

• Therapeutic Class: Antiinfective Agents
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 60.05
  Logarithm of the Partition Coefficient (xlogp); -0.2
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C2H4O2
  IUPAC Name: acetic acid
  Canonical SMILES: CC(=O)O
  InChI: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
  InChIKey: QTBSBXVTEAMEQO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 176
  ChEBI ID: CHEBI:15366
  CAS Number: 64-19-7
  DrugBank ID: DB03166
  TTD ID: D0F1LZ
  INTEDE ID: DR0038

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 2E1 (CYP2E1) Main DME	DEVDYN7	CP2E1_HUMAN	Substrate	[2]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)	OT25JBA3	F263_HUMAN	Gene/Protein Processing	[3]
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 4 (PFKFB4)	OTQYEXL2	F264_HUMAN	Gene/Protein Processing	[3]
60 kDa heat shock protein, mitochondrial (HSPD1)	OTTO1Y11	CH60_HUMAN	Gene/Protein Processing	[3]
7-dehydrocholesterol reductase (DHCR7)	OTLILBUI	DHCR7_HUMAN	Gene/Protein Processing	[3]
Activator of apoptosis harakiri (HRK)	OTR4GWJ0	HRK_HUMAN	Gene/Protein Processing	[3]
Alanine aminotransferase 2 (GPT2)	OTS5VF7N	ALAT2_HUMAN	Gene/Protein Processing	[3]
Alpha-enolase (ENO1)	OTB1KWJS	ENOA_HUMAN	Gene/Protein Processing	[3]
Amino acid transporter heavy chain SLC3A2 (SLC3A2)	OTBR33M9	4F2_HUMAN	Gene/Protein Processing	[3]
Baculoviral IAP repeat-containing protein 5 (BIRC5)	OTILXZYL	BIRC5_HUMAN	Gene/Protein Processing	[3]
BAG family molecular chaperone regulator 3 (BAG3)	OTVXYUDQ	BAG3_HUMAN	Gene/Protein Processing	[3]

References

• [1] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
• [2] Kinetics of cytochrome P450 2E1-catalyzed oxidation of ethanol to acetic acid via acetaldehyde. J Biol Chem. 1999 Aug 20;274(34):23833-40.
• [3] Motexafin gadolinium and zinc induce oxidative stress responses and apoptosis in B-cell lymphoma lines. Cancer Res. 2005 Dec 15;65(24):11676-88.