PFL

2,6-BIS(1-METHYLETHYL)PHENOL

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is present as a standalone ligand in 11 entries

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Chemical Component Summary
Name	2,6-BIS(1-METHYLETHYL)PHENOL
Synonyms	2,6-DIISOPROPYLPHENOL; PROPOFOL
Identifiers	2,6-di(propan-2-yl)phenol
Formula	C₁₂ H₁₈ O
Molecular Weight	178.271
Type	NON-POLYMER
Isomeric SMILES	CC(C)c1cccc(c1O)C(C)C
InChI	InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3
InChIKey	OLBCVFGFOZPWHH-UHFFFAOYSA-N

Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	0
Bond Count	31
Aromatic Bond Count	6

Drug Info: DrugBank

DrugBank ID	DB00818 ?
Name	Propofol
Groups	approved investigational vet_approved
Description	Propofol is an intravenous anaesthetic agent used for induction and maintenance of general anaesthesia. IV administration of propfol is used to induce unconsciousness after which anaesthesia may be maintained using a combination of medications. Recovery from propofol-induced anaesthesia is generally rapid and associated with less frequent side effects (e.g. drowsiness, nausea, vomiting) than with thiopental, methohexital, and etomidate. Propofol may be used prior to diagnostic procedures requiring anaesthesia, in the management of refractory status epilepticus, and for induction and/or maintenance of anaesthesia prior to and during surgeries.
Synonyms	2,6-Diisopropylphenol 2,6-bis(1-methylethyl)phenol Propofol Propofolum
Brand Names	Anesthesia S/I-50 Anesthesia S/I-60 Propofol Injection Teva-propofol Propofol Lipuro Propofol Propofol Injectable Emulsion Diprivan Propofol-II Injection Propofol 1% Fresenius Propoven 2% Propoven Anesthesia S/I-40 Diprivan 1%
Indication	Used for induction and/or maintenance of anaesthesia and for management of refractory status epilepticus.
Categories	Agents Causing Muscle Toxicity Agents that produce hypertension Agents that reduce seizure threshold Anesthetics Anesthetics, General Anesthetics, Intravenous Benzene Derivatives Central Nervous System Agents Central Nervous System Depressants Cytochrome P-450 CYP1A2 Inhibitors Cytochrome P-450 CYP1A2 Inhibitors (strength unknown) Cytochrome P-450 CYP2B6 Substrates Cytochrome P-450 CYP2C18 Substrates Cytochrome P-450 CYP2C19 Substrates Cytochrome P-450 CYP2C8 Substrates Cytochrome P-450 CYP2C9 Substrates Cytochrome P-450 CYP2E1 Inhibitors Cytochrome P-450 CYP2E1 Inhibitors (strength unknown) Cytochrome P-450 CYP3A Inhibitors Cytochrome P-450 CYP3A4 Inhibitors Cytochrome P-450 CYP3A4 Inhibitors (weak) Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Hypnotics and Sedatives Hypotensive Agents Miscellaneous General Anesthetics Nervous System P-glycoprotein inducers Phenols Potential QTc-Prolonging Agents QTc Prolonging Agents UGT1A1 Inhibitors UGT1A1 Substrates UGT1A6 substrate UGT1A9 Substrates
ATC-Code	N01AX10
CAS number	2078-54-8

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Gamma-aminobutyric acid receptor subunit beta-2	MWRVRKRGYFGIWSFPLIIAAVCAQSVNDPSNMSLVKETVDRLLKGYDIR...	unknown	potentiator
Gamma-aminobutyric acid receptor subunit beta-3	MWGLAGGRLFGIFSAPVLVAVVCCAQSVNDPGNMSFVKETVDKLLKGYDI...	unknown	potentiator
GABA(A) Receptor	MRKSPGLSDCLWAWILLLSTLTGRSYGQPSLQDELKDNTTVFTRILDRLL...	unknown	positive allosteric modulator
Sodium channel protein type 4 subunit alpha	MARPSLCTLVPLGPECLRPFTRESLAAIEQRAVEEEARLQRNKQMEIEEP...	unknown	inhibitor
Sodium channel protein type 2 subunit alpha	MAQSVLVPPGPDSFRFFTRESLAAIEQRIAEEKAKRPKQERKDEDDENGP...	unknown	inhibitor
Cytochrome P450 2C9	MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDI...	unknown	substrate
Cytochrome P450 2B6	MELSVLLFLALLTGLLLLLVQRHPNTHDRLPPGPRPLPLLGNLLQMDRRG...	unknown	substrate
UDP-glucuronosyltransferase 1-8	MARTGWTSPIPLCVSLLLTCGFAEAGKLLVVPMDGSHWFTMQSVVEKLIL...	unknown	substrate
UDP-glucuronosyltransferase 1-9	MACTGWTSPLPLCVCLLLTCGFAEAGKLLVVPMDGSHWFTMRSVVEKLIL...	unknown	substrate
UDP-glucuronosyltransferase 1-1	MAVESQGGRPLVLGLLLCVLGPVVSHAGKILLIPVDGSHWLSMLGAIQQL...	unknown	substrate,inhibitor
Fatty-acid amide hydrolase 1	MVQYELWAALPGASGVALACCFVAAAVALRWSGRRTARGAVVRARQRQRA...	unknown	substrate
Cytochrome P450 2E1	MSALGVTVALLVWAAFLLLVSMWRQVHSSWNLPPGPFPLPIIGNLFQLEL...	unknown	inhibitor
Cytochrome P450 1B1	MGTSLSPNDPWPLNPLSIQQTTLLLLLSVLATVHVGQRLLRQRRRQLRSA...	unknown	inhibitor
Cytochrome P450 1A1	MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIG...	unknown	inhibitor
Cytochrome P450 1A2	MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPL...	unknown	inhibitor
Cytochrome P450 2C18	MDPAVALVLCLSCLFLLSLWRQSSGRGRLPSGPTPLPIIGNILQLDVKDM...	unknown	substrate
Cytochrome P450 2C19	MDPFVVLVLCLSCLLLLSIWRQSSGRGKLPPGPTPLPVIGNILQIDIKDV...	unknown	substrate
Cytochrome P450 2C8	MEPFVVLVLCLSFMLLFSLWRQSCRRRKLPPGPTPLPIIGNMLQIDVKDI...	unknown	substrate
UDP-glucuronosyltransferase 1-6	MACLLRSFQRISAGVFFLALWGMVVGDKLLVVPQDGSHWLSMKDIVEVLS...	unknown	substrate
Serum albumin	MKWVTFISLLFLFSSAYSRGVFRRDAHKSEVAHRFKDLGEENFKALVLIA...	unknown
P-glycoprotein 1	MDLEGDRNGGAKKKNFFKLNNKSEKDKKEKKPTVSVFSMFRYSNWLDKLY...	unknown	inducer
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Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource Name	Reference
Pharos	CHEMBL526
PubChem	4943
ChEMBL	CHEMBL526
ChEBI	CHEBI:44915
CCDC/CSD	ICEYEV, OXICUV02, EWIKAY, XOJYEC02, GAPTOG01, XOJYEC, GAPTOG, XOJYEC01, EWIJUR, MENXAI
COD	4510269, 4510267, 4510268

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.

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PFL

2,6-BIS(1-METHYLETHYL)PHENOL

Chemical Component Summary

Chemical Details

Drug Info: DrugBank

Drug Targets

Related Resource References