Details of the Drug

General Information of Drug (ID: DMD51I4)

Drug Name

2,6-Diisopropyl-4-nitro-phenol

Synonyms

2,6-Diisopropyl-4-nitrophenol; 4-Nitro Propofol; 1576-14-3; Phenol, 2,6-bis(1-methylethyl)-4-nitro-; 4-Nitro-2,6-diisopropylphenol; SCHEMBL6978784; CHEMBL299111; DTXSID20443430; BDOVQBSHXBPOLJ-UHFFFAOYSA-N; ZINC13779578; 2,6-bis(1-methylethyl)-4-nitrophenol; 2,6-Bis(1-methylethyl)-4-nitro-phenol; FT-0672927

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)

223.27

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C12H17NO3
IUPAC Name: 4-nitro-2,6-di(propan-2-yl)phenol
Canonical SMILES: CC(C)C1=CC(=CC(=C1O)C(C)C)[N+](=O)[O-]
InChI: InChI=1S/C12H17NO3/c1-7(2)10-5-9(13(15)16)6-11(8(3)4)12(10)14/h5-8,14H,1-4H3
InChIKey: BDOVQBSHXBPOLJ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10680603
CAS Number: 1576-14-3
TTD ID: D07RRZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gamma-aminobutyric acid receptor (GAR)	TTNJYV2	NOUNIPROTAC	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Propofol analogues. Synthesis, relationships between structure and affinity at GABAA receptor in rat brain, and differential electrophysiological p... J Med Chem. 1998 May 21;41(11):1846-54.