NAV

5-(2-hydroxyethyl)-4-methylthiazole

Identification

Generic Name
5-(2-hydroxyethyl)-4-methylthiazole
DrugBank Accession Number
DB02969
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 143.207
Monoisotopic: 143.040484605
Chemical Formula
C6H9NOS
Synonyms
  • 4-Methyl-5-(2-hydroxyethyl)thiazole
  • 4-Methyl-5-hydroxethylthiazole
  • 4-Methyl-5-thiazoleethanol
  • 4-Methyl-5-thiazolethanol
  • Hemineurine
  • Sulfurol
External IDs
  • FEMA NO. 3204
  • NSC-23262
  • NSC-41831
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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
TargetActionsOrganism
UHydroxyethylthiazole kinaseNot AvailableBacillus subtilis (strain 168)
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 4 and 5 only.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Thiazoles
Direct Parent
4,5-disubstituted thiazoles
Alternative Parents
Heteroaromatic compounds / Azacyclic compounds / Primary alcohols / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
4,5-disubstituted 1,3-thiazole / Alcohol / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound / Organooxygen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
1,3-thiazole, primary alcohol (CHEBI:17957) / Thiazole alkaloids (C04294) / a thiazole (THZ)
Affected organisms
Not Available

Chemical Identifiers

UNII
3XYV4I47I8
CAS number
137-00-8
InChI Key
BKAWJIRCKVUVED-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3
IUPAC Name
2-(4-methyl-1,3-thiazol-5-yl)ethan-1-ol
SMILES
CC1=C(CCO)SC=N1

References

General References
Not Available
Human Metabolome Database
HMDB0032985
KEGG Compound
C04294
PubChem Compound
1136
PubChem Substance
46508304
ChemSpider
1104
BindingDB
50016817
ChEBI
17957
ChEMBL
CHEMBL1236482
ZINC
ZINC000000160790
PDBe Ligand
TZE
PDB Entries
1c3q / 1ekk / 3nl5 / 5coj / 6k28

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.26 mg/mLALOGPS
logP0.67ALOGPS
logP0.42Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)15.62Chemaxon
pKa (Strongest Basic)3.12Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area33.12 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity37.32 m3·mol-1Chemaxon
Polarizability14.92 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.962
Blood Brain Barrier+0.9877
Caco-2 permeable+0.5858
P-glycoprotein substrateNon-substrate0.7419
P-glycoprotein inhibitor INon-inhibitor0.9277
P-glycoprotein inhibitor IINon-inhibitor0.9869
Renal organic cation transporterNon-inhibitor0.7992
CYP450 2C9 substrateNon-substrate0.7192
CYP450 2D6 substrateNon-substrate0.8324
CYP450 3A4 substrateNon-substrate0.6956
CYP450 1A2 substrateInhibitor0.6162
CYP450 2C9 inhibitorNon-inhibitor0.6072
CYP450 2D6 inhibitorNon-inhibitor0.7844
CYP450 2C19 inhibitorNon-inhibitor0.5
CYP450 3A4 inhibitorNon-inhibitor0.9551
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7431
Ames testNon AMES toxic0.8406
CarcinogenicityNon-carcinogens0.9097
BiodegradationReady biodegradable0.6445
Rat acute toxicity2.3049 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9701
hERG inhibition (predictor II)Non-inhibitor0.8981
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (1 TMS)GC-MSsplash10-0udi-3910000000-2c7da803c60f23e92cb8
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-03di-5900000000-a533361156b4169f3662
GC-MS Spectrum - EI-BGC-MSsplash10-03di-3900000000-373fe84bca11e1b9a8e8
GC-MS Spectrum - GC-MSGC-MSsplash10-0udi-3910000000-2c7da803c60f23e92cb8
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0udi-2910000000-917762a1db7938b1744a
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0006-0900000000-752807b0316740b2f094
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0006-0900000000-78f29564099d057faa39
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-03di-1900000000-eed8b0468f9906ba231c
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-03di-3900000000-f44ad5d4a3225d9b0bcc
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-03di-9700000000-33a95f67a6613491886d
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-01ox-0900000000-06db10539c8be16d6109
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-03di-1900000000-0c0977714e57292d99f9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-2900000000-93d6bd0778db4441c0f4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-e80990283a785c8ef757
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0abc-9100000000-cdf55742d47c26339075
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00mk-9600000000-f783becbe044fd87fabb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-13e168eb2f8fa0994c7e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aor-9000000000-01e4e9e1abfe48b28c71
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
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]-125.2084207
predicted
DarkChem Lite v0.1.0
[M-H]-124.9519207
predicted
DarkChem Lite v0.1.0
[M-H]-125.3575207
predicted
DarkChem Lite v0.1.0
[M-H]-125.1746207
predicted
DarkChem Lite v0.1.0
[M-H]-125.2273207
predicted
DarkChem Lite v0.1.0
[M-H]-130.04335
predicted
DeepCCS 1.0 (2019)
[M+H]+125.7930207
predicted
DarkChem Lite v0.1.0
[M+H]+129.5425433
predicted
DarkChem Standard v0.1.0
[M+H]+126.0716207
predicted
DarkChem Lite v0.1.0
[M+H]+125.5894207
predicted
DarkChem Lite v0.1.0
[M+H]+125.5090207
predicted
DarkChem Lite v0.1.0
[M+H]+133.25972
predicted
DeepCCS 1.0 (2019)
[M+Na]+125.1395207
predicted
DarkChem Lite v0.1.0
[M+Na]+124.9447207
predicted
DarkChem Lite v0.1.0
[M+Na]+125.3595207
predicted
DarkChem Lite v0.1.0
[M+Na]+125.1289207
predicted
DarkChem Lite v0.1.0
[M+Na]+124.9617207
predicted
DarkChem Lite v0.1.0
[M+Na]+142.0031
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Hydroxyethylthiazole kinase
Kind
Protein
Organism
Bacillus subtilis (strain 168)
Pharmacological action
Unknown
General Function
Magnesium ion binding
Specific Function
Catalyzes the phosphorylation of the hydroxyl group of 4-methyl-5-beta-hydroxyethylthiazole (THZ).
Gene Name
thiM
Uniprot ID
P39593
Uniprot Name
Hydroxyethylthiazole kinase
Molecular Weight
28212.985 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52