NAV

Tyrosol

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Tyrosol
DrugBank Accession Number
DB16855
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 138.166
Monoisotopic: 138.068079562
Chemical Formula
C8H10O2
Synonyms
  • 4-Hydroxyphenethyl alcohol
  • 4-Hydroxyphenylethanol
  • p-Tyrosol
External IDs
  • NSC-59876
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
1AK4MU3SNX
CAS number
501-94-0
InChI Key
YCCILVSKPBXVIP-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2
IUPAC Name
4-(2-hydroxyethyl)phenol
SMILES
OCCC1=CC=C(O)C=C1

References

General References
Not Available
Human Metabolome Database
HMDB0004284
KEGG Compound
C06044
ChemSpider
9964
BindingDB
50339585
ChEBI
1879
ChEMBL
CHEMBL53566
ZINC
ZINC000000164581
PDBe Ligand
YRL
Wikipedia
Tyrosol
PDB Entries
4p6t / 7ofs

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility25.3 mg/mLALOGPS
logP0.85ALOGPS
logP1.19Chemaxon
logS-0.74ALOGPS
pKa (Strongest Acidic)10.2Chemaxon
pKa (Strongest Basic)-2.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.46 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity39.61 m3·mol-1Chemaxon
Polarizability14.84 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-9700000000-57951b4ece8eb9a3289e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-44dcbf94a5cec217a4bb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ufu-9700000000-32fc604c16ac80d07751
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-4900000000-bd03d4125861a21ba1de
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-9200000000-a43d79f49a4e578d92d2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-9700000000-548bc90156e2d7a04dc6
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-130.3482427
predicted
DarkChem Lite v0.1.0
[M-H]-128.4591194
predicted
DarkChem Standard v0.1.0
[M-H]-130.2219427
predicted
DarkChem Lite v0.1.0
[M-H]-130.2325427
predicted
DarkChem Lite v0.1.0
[M-H]-125.630585
predicted
DeepCCS 1.0 (2019)
[M+H]+131.3681427
predicted
DarkChem Lite v0.1.0
[M+H]+132.9282427
predicted
DarkChem Lite v0.1.0
[M+H]+133.1037427
predicted
DarkChem Lite v0.1.0
[M+H]+132.1051427
predicted
DarkChem Lite v0.1.0
[M+H]+129.43748
predicted
DeepCCS 1.0 (2019)
[M+Na]+130.4583427
predicted
DarkChem Lite v0.1.0
[M+Na]+130.3914427
predicted
DarkChem Lite v0.1.0
[M+Na]+130.5431427
predicted
DarkChem Lite v0.1.0
[M+Na]+138.29524
predicted
DeepCCS 1.0 (2019)

Drug created at July 25, 2022 18:52 / Updated at December 01, 2022 11:31