Details of the Drug

General Information of Drug (ID: DMZ3EML)

• Drug Name: Di(2,6-dimethylphenol)
• Synonyms: 2417-04-1; 2,2',6,6'-tetramethyl-4,4'-biphenol; 3,3',5,5'-tetramethylbiphenyl-4,4'-diol; di(2,6-dimethylphenol); 2,2',6,6'-Tetramethyl-p,p'-biphenol; CHEMBL449983; [1,1'-Biphenyl]-4,4'-diol, 3,3',5,5'-tetramethyl-; 3,3',5,5'-tetramethyl-4,4'-diallyloxybiphenyl; 3,3,5,5-Tetramehtyl [1,1'-biphenyl] 4,4'-diol; 4-(4-hydroxy-3,5-dimethylphenyl)-2,6-dimethylphenol; 3,3',5,5'-TETRAMETHYL-4,4'-DIHYDROXYBIPHENYL; 3,3,5,5-Tetramethylbiphenyl-4,4-diol; 4,4'-dihydroxy-3,3',5,5'-tetramethyl-biphenyl

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); 242.31
  Logarithm of the Partition Coefficient (xlogp); 4.3
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C16H18O2
  IUPAC Name: 4-(4-hydroxy-3,5-dimethylphenyl)-2,6-dimethylphenol
  Canonical SMILES: CC1=CC(=CC(=C1O)C)C2=CC(=C(C(=C2)C)O)C
  InChI: InChI=1S/C16H18O2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8,17-18H,1-4H3
  InChIKey: YGYPMFPGZQPETF-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 75490
  CAS Number: 2417-04-1
  TTD ID: D04LNI

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.