Details of the Drug

General Information of Drug (ID: DMFO1H2)

• Drug Name: 2,6-di-tert-butyl-4-methoxyphenol
• Synonyms: 2,6-DI-TERT-BUTYL-4-METHOXYPHENOL; 489-01-0; 3,5-Di-tert-butyl-4-hydroxyanisole; Topanol 354; Phenol, 2,6-bis(1,1-dimethylethyl)-4-methoxy-; 3,5-di-t-Butyl-4-hydroxyanisole; UNII-616072TMXY; CCRIS 5219; 2,6-Bis(1,1-dimethylethyl)-4-methoxyphenol; EINECS 207-693-0; NSC 14451; Phenol, 2,6-di-tert-butyl-4-methoxy-; CHEMBL98253; 2,6-di-t-butyl-4-methoxyphenol; SLUKQUGVTITNSY-UHFFFAOYSA-N; 2,6-ditert-butyl-4-methoxyphenol; 616072TMXY; 2,6-bis(tert-butyl)-4-methoxyphenol; 2,6-Di-tert-butyl-4-methoxyphenol, 97%; DTBHA; ACMC-1ALDH

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 236.35
  Logarithm of the Partition Coefficient (xlogp); 4.9
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C15H24O2
  IUPAC Name: 2,6-ditert-butyl-4-methoxyphenol
  Canonical SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)OC
  InChI: InChI=1S/C15H24O2/c1-14(2,3)11-8-10(17-7)9-12(13(11)16)15(4,5)6/h8-9,16H,1-7H3
  InChIKey: SLUKQUGVTITNSY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10269
  CAS Number: 489-01-0
  TTD ID: D09ZUN

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

• 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

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.