Details of the Drug

General Information of Drug (ID: DMNXI1E)

Drug Name
2-tert-butylbenzene-1,4-diol
Synonyms
Tert-Butylhydroquinone; tert-Butylhydroquinone; 1948-33-0; TBHQ; 2-tert-Butylhydroquinone; T-BUTYLHYDROQUINONE; MTBHQ; t-Butyl hydroquinone; 2-tert-Butyl-1,4-benzenediol; 2-t-Butylhydroquinone; Mono-tert-butylhydroquinone; Sustane; Tenox TBHQ; tert-Butyl-1,4-benzenediol; Mono-tertiarybutylhydroquinone; Hydroquinone, tert-butyl-; Banox 20BA; 1,4-Benzenediol, 2-(1,1-dimethylethyl)-; tertiary-Butylhydroquinone; 2-(1,1-Dimethylethyl)-1,4-benzenediol; 2-tert-Butyl(1,4)hydroquinone; 2-(tert-butyl)benzene-1,4-diol
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 166.22
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C10H14O2
IUPAC Name
2-tert-butylbenzene-1,4-diol
Canonical SMILES
CC(C)(C)C1=C(C=CC(=C1)O)O
InChI
InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3
InChIKey
BGNXCDMCOKJUMV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16043
ChEBI ID
CHEMBL242080
CAS Number
1948-33-0
UNII
C12674942B
DrugBank ID
DB07726
TTD ID
D0DQ2G
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Influenza Hemagglutinin (Influ HA) TTF4CAM HEMA_I34A1 Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
5'-AMP-activated protein kinase subunit gamma-2 (PRKAG2) OTHTAM54 AAKG2_HUMAN Gene/Protein Processing [3]
Aldo-keto reductase family 1 member B10 (AKR1B10) OTOA4HTH AK1BA_HUMAN Gene/Protein Processing [4]
Aldo-keto reductase family 1 member C1 (AKR1C1) OTQKR4CM AK1C1_HUMAN Gene/Protein Processing [4]
Beta-1,4-galactosyltransferase 1 (B4GALT1) OTBCXEK7 B4GT1_HUMAN Gene/Protein Processing [3]
Broad substrate specificity ATP-binding cassette transporter ABCG2 (ABCG2) OTW8V2V1 ABCG2_HUMAN Gene/Protein Processing [5]
C-C motif chemokine 2 (CCL2) OTAD2HEL CCL2_HUMAN Gene/Protein Processing [3]
C-C motif chemokine 20 (CCL20) OTUCJY4N CCL20_HUMAN Gene/Protein Processing [3]
C-C motif chemokine 5 (CCL5) OTSCA5CK CCL5_HUMAN Protein Interaction/Cellular Processes [4]
Cytochrome c (CYCS) OTBFALJD CYC_HUMAN Gene/Protein Processing [6]
Cytochrome P450 2C19 (CYP2C19) OTFMJYYE CP2CJ_HUMAN Gene/Protein Processing [7]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Structure of influenza hemagglutinin in complex with an inhibitor of membrane fusion. Proc Natl Acad Sci U S A. 2008 Nov 18;105(46):17736-41.
2 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
3 Mapping the dynamics of Nrf2 antioxidant and NFB inflammatory responses by soft electrophilic chemicals in human liver cells defines the transition from adaptive to adverse responses. Toxicol In Vitro. 2022 Oct;84:105419. doi: 10.1016/j.tiv.2022.105419. Epub 2022 Jun 17.
4 The THP-1 cell toolbox: a new concept integrating the key events of skin sensitization. Arch Toxicol. 2019 Apr;93(4):941-951.
5 Phytochemicals induce breast cancer resistance protein in Caco-2 cells and enhance the transport of benzo[a]pyrene-3-sulfate. Toxicol Sci. 2007 Apr;96(2):227-36. doi: 10.1093/toxsci/kfl147. Epub 2006 Oct 31.
6 Ligand-independent activation of AhR by hydroquinone mediates benzene-induced hematopoietic toxicity. Chem Biol Interact. 2022 Mar 1;355:109845. doi: 10.1016/j.cbi.2022.109845. Epub 2022 Feb 4.
7 Regulation of human CYP2C9 expression by electrophilic stress involves activator protein 1 activation and DNA looping. Mol Pharmacol. 2014 Aug;86(2):125-37.