Details of the Drug

General Information of Drug (ID: DMY8LDT)

Drug Name

2,6-di-t-butylphenol

Synonyms

2,6-DI-TERT-BUTYLPHENOL; 128-39-2; 2,6-Di-t-butylphenol; 2,6-Bis(tert-butyl)phenol; 2,6-Bis(1,1-dimethylethyl)phenol; Phenol, 2,6-bis(1,1-dimethylethyl)-; 2,6-ditert-butylphenol; 2,6 Di-tert-butylphenol; Ethanox 701; Isonox 103; Ethyl 701; Ethyl AN 701; Hitec 4701; Phenol, 2,6-di-tert-butyl-; 2,6-Bis(t-butyl)phenol; NSC 49175; AN 701; CCRIS 5828; UNII-21294V58PF; HSDB 5616; 2,6-(1,1-Dimethylethyl)phenol; EINECS 204-884-0; MFCD00008820; 2,6-di-tert.-butylphenol; 2,6-Di-tert-butyl-phenol; AI3-26293; CHEMBL281071

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

206.32

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C14H22O
IUPAC Name: 2,6-ditert-butylphenol
Canonical SMILES: CC(C)(C)C1=C(C(=CC=C1)C(C)(C)C)O
InChI: InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3
InChIKey: DKCPKDPYUFEZCP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 31405
ChEBI ID: CHEBI:131421
CAS Number: 128-39-2
TTD ID: D06MZK

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Carbonic anhydrase 1 (CA1)	OTNFBVVQ	CAH1_HUMAN	Gene/Protein Processing	[2]
Carbonic anhydrase 2 (CA2)	OTJRMUAG	CAH2_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

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)

MEA Detail

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	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.