Details of the Drug

General Information of Drug (ID: DMG21PZ)

• Drug Name: Di(2,6-diisopropylphenol)
• Synonyms: 3,3',5,5'-Tetraisopropylbiphenyl-4,4'-diol; 2416-95-7; Dipropofo; UNII-H9GE6HX42A; di(2,6-diisopropylphenol); H9GE6HX42A; CHEMBL478518; 3,3',5,5'-Tetrakis(1-methylethyl)biphenyl-4,4'-diol; AK-51092; 3,3',5,5'-Tetraisopropyl-[1,1'-biphenyl]-4,4'-diol; Propofol related compound A; Dipropofol; Propofol related compound A [USP]; Propofol specified impurity E [EP]; Propofol Impurity E; Propofol related compound A RS [USP]; 3,3',5,5'-Tetraisopropyl-4,4'-dihydroxybiphenyl; SCHEMBL275427; CTK4F3066; DTXSID30178867

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 354.5
  Logarithm of the Partition Coefficient (xlogp); 7.3
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C24H34O2
  IUPAC Name: 4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenol
  Canonical SMILES: CC(C)C1=CC(=CC(=C1O)C(C)C)C2=CC(=C(C(=C2)C(C)C)O)C(C)C
  InChI: InChI=1S/C24H34O2/c1-13(2)19-9-17(10-20(14(3)4)23(19)25)18-11-21(15(5)6)24(26)22(12-18)16(7)8/h9-16,25-26H,1-8H3
  InChIKey: QAISRHCMPQROAX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11602828
  CAS Number: 2416-95-7
  TTD ID: D0A0RT

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.