Details of the Drug

General Information of Drug (ID: DMW9CH2)

Drug Name

Tetramethylbutylphenol

Synonyms

P-T-Octylphenol; Phenol, p-(tert-octyl)-; p-Octylphenol (VAN); p-Terc.oktylfenol; p-terc.Oktylfenol [Czech]; p-tert-Octylphenol; para-tert-Octylphenol; 4-(1,1,3,3-Tetramethylbutyl)phenol; tert-Octylphenol, flaked; 140-66-9; 4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOL; 4-(2,4,4-trimethylpentan-2-yl)phenol; 4-(TERT-OCTYL)PHENOL; 4-t-Octylphenol; 4-tert-Octylphenol; BRN 0513992; EINECS 205-426-2; HSDB 5411; NSC 5427; Phenol, 4-(1,1,3,3-tetramethylbutyl)-; Phenol, p-(1,1,3,3-tetramethylbutyl)-; IOY9FVU3J3; UNII-IOY9FVU3J3; p-(1,1,3,3-Tetramethylbutyl)phenol

Indication

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

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

206.32

Topological Polar Surface Area (xlogp)

5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C14H22O
IUPAC Name: 4-(2,4,4-trimethylpentan-2-yl)phenol
Canonical SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O
InChI: ISAVYTVYFVQUDY-UHFFFAOYSA-N
InChIKey: 1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3

Cross-matching ID

PubChem CID: 8814
ChEBI ID: CHEBI:34445
CAS Number: 140-66-9
INTEDE ID: DR1983

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Sulfotransferase 2A1 (SULT2A1)_{Main DME}	DE0P6LK	ST2A1_HUMAN	Substrate	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Insights into virus inactivation by polysorbate 80 in the absence of solvent. Biotechnol Prog. 2019 Dec 17:e2953.
2	Sulfation of environmental estrogens by cytosolic human sulfotransferases. Drug Metab Pharmacokinet. 2002;17(3):221-8.
3	Abiraterone for the treatment of metastatic castrate-resistant prostate cancer. Ann Pharmacother. 2012 Jul-Aug;46(7-8):1016-24.
4	Expression and characterization of the human 3 beta-hydroxysteroid sulfotransferases (SULT2B1a and SULT2B1b). J Steroid Biochem Mol Biol. 2001 Jun;77(4-5):261-9.
5	In vitro metabolism of TAK-438, vonoprazan fumarate, a novel potassium-competitive acid blocker. Xenobiotica. 2017 Dec;47(12):1027-1034.
6	Human mass balance, metabolite profile and identification of metabolic enzymes of [14C]ASP015K, a novel oral janus kinase inhibitor. Xenobiotica. 2015;45(10):887-902.
7	Interindividual variability in acetaminophen sulfation by human fetal liver: implications for pharmacogenetic investigations of drug-induced birth defects. Birth Defects Res A Clin Mol Teratol. 2008 Mar;82(3):155-65.