Details of the Drug

General Information of Drug (ID: DMJ56MS)

• Drug Name: BUTYLATEDHYDROXYTOLUENE
• Synonyms: 2,6-Di-tert-butyl-4-methylphenol; 128-37-0; Butylated hydroxytoluene; Butylhydroxytoluene; 2,6-Di-tert-butyl-p-cresol; 2,6-Di-t-butyl-4-methylphenol; Ionol; DBPC; Stavox; Dibunol; BHT; Ionol CP; Topanol; Impruvol; Vianol; Dalpac; Ionole; Deenax; Antioxidant KB; 3,5-Di-tert-butyl-4-hydroxytoluene; Sumilizer BHT; Antioxidant 4K; Topanol O; Topanol OC; Vanlube PC; Vanlube PCX; Sustane BHT; Tenamene 3; Antioxidant DBPC; Antioxidant 29; Antioxidant 30; Tenox BHT; Nonox TBC; Chemanox 11; Ionol 1; Agidol; Catalin CAO-3; Advastab 401; Ionol (antioxidan
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 220.35
  Topological Polar Surface Area (xlogp); 5.3
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C15H24O
  IUPAC Name: 2,6-ditert-butyl-4-methylphenol
  Canonical SMILES: CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
  InChI: InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3
  InChIKey: NLZUEZXRPGMBCV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 31404
  ChEBI ID: CHEBI:34247
  CAS Number: 128-37-0
  TTD ID: D0W1SL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Carbonic anhydrase II (CA-II)	DTT	CA2	7.95E-08	0.52	0.33

References

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• [2] Carbonic anhydrase inhibitors: inhibition of mammalian isoforms I-XIV with a series of substituted phenols including paracetamol and salicylic acid. Bioorg Med Chem. 2008 Aug 1;16(15):7424-8.
• [3] Sulfonamide linked neoglycoconjugates--a new class of inhibitors for cancer-associated carbonic anhydrases. J Med Chem. 2010 Apr 8;53(7):2913-26.
• [4] Carbonic anhydrase inhibitors. Inhibition studies of a coral secretory isoform by sulfonamides. Bioorg Med Chem. 2009 Jul 15;17(14):5054-8.
• [5] Localization of diuretic effects along the loop of Henle: an in vivo microperfusion study in rats. Clin Sci (Lond). 2000 Apr;98(4):481-8.
• [6] The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
• [7] Selective effect of thiazides on the human osteoblast-like cell line MG-63. Kidney Int. 1996 Nov;50(5):1476-82.
• [8] Inhibition of carbonic anhydrases I and II by N-unsubstituted carbamate esters. J Biol Chem. 1992 Dec 15;267(35):25044-50.
• [9] Nature of the inhibition of carbonic anhydrase by acetazolamide and benzthiazide. J Pharmacol Exp Ther. 1961 Mar;131:271-4.
• [10] Carbonic anhydrase inhibitors. Antioxidant polyphenols effectively inhibit mammalian isoforms I-XV. Bioorg Med Chem Lett. 2010 Sep 1;20(17):5050-3.