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
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 220.35
Logarithm of the Partition Coefficient (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
CHEMBL146
CAS Number
128-37-0
UNII
1P9D0Z171K
DrugBank ID
DB16863
TTD ID
D0W1SL
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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]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Phospholipid-transporting ATPase ABCA1 (ABCA1) OT94G6BQ ABCA1_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Carbonic anhydrase inhibitors. Inhibition of human erythrocyte isozymes I and II with a series of antioxidant phenols. Bioorg Med Chem. 2009 Apr 15;17(8):3207-11.
2 Oxidative stress influences cholesterol efflux in THP-1 macrophages: role of ATP-binding cassette A1 and nuclear factors. Cardiovasc Res. 2006 Dec 1;72(3):473-82. doi: 10.1016/j.cardiores.2006.08.024. Epub 2006 Sep 14.