5-(2-hydroxyethyl)-4-methylthiazole
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Identification
- Generic Name
- 5-(2-hydroxyethyl)-4-methylthiazole
- DrugBank Accession Number
- DB02969
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- 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
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHydroxyethylthiazole kinase Not Available Bacillus 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- 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
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
Property Value Source Water Solubility 2.26 mg/mL ALOGPS logP 0.67 ALOGPS logP 0.42 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 15.62 Chemaxon pKa (Strongest Basic) 3.12 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 33.12 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 37.32 m3·mol-1 Chemaxon Polarizability 14.92 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.962 Blood Brain Barrier + 0.9877 Caco-2 permeable + 0.5858 P-glycoprotein substrate Non-substrate 0.7419 P-glycoprotein inhibitor I Non-inhibitor 0.9277 P-glycoprotein inhibitor II Non-inhibitor 0.9869 Renal organic cation transporter Non-inhibitor 0.7992 CYP450 2C9 substrate Non-substrate 0.7192 CYP450 2D6 substrate Non-substrate 0.8324 CYP450 3A4 substrate Non-substrate 0.6956 CYP450 1A2 substrate Inhibitor 0.6162 CYP450 2C9 inhibitor Non-inhibitor 0.6072 CYP450 2D6 inhibitor Non-inhibitor 0.7844 CYP450 2C19 inhibitor Non-inhibitor 0.5 CYP450 3A4 inhibitor Non-inhibitor 0.9551 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7431 Ames test Non AMES toxic 0.8406 Carcinogenicity Non-carcinogens 0.9097 Biodegradation Ready biodegradable 0.6445 Rat acute toxicity 2.3049 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9701 hERG inhibition (predictor II) Non-inhibitor 0.8981
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 125.2084207 predictedDarkChem Lite v0.1.0 [M-H]- 124.9519207 predictedDarkChem Lite v0.1.0 [M-H]- 125.3575207 predictedDarkChem Lite v0.1.0 [M-H]- 125.1746207 predictedDarkChem Lite v0.1.0 [M-H]- 125.2273207 predictedDarkChem Lite v0.1.0 [M-H]- 130.04335 predictedDeepCCS 1.0 (2019) [M+H]+ 125.7930207 predictedDarkChem Lite v0.1.0 [M+H]+ 129.5425433 predictedDarkChem Standard v0.1.0 [M+H]+ 126.0716207 predictedDarkChem Lite v0.1.0 [M+H]+ 125.5894207 predictedDarkChem Lite v0.1.0 [M+H]+ 125.5090207 predictedDarkChem Lite v0.1.0 [M+H]+ 133.25972 predictedDeepCCS 1.0 (2019) [M+Na]+ 125.1395207 predictedDarkChem Lite v0.1.0 [M+Na]+ 124.9447207 predictedDarkChem Lite v0.1.0 [M+Na]+ 125.3595207 predictedDarkChem Lite v0.1.0 [M+Na]+ 125.1289207 predictedDarkChem Lite v0.1.0 [M+Na]+ 124.9617207 predictedDarkChem Lite v0.1.0 [M+Na]+ 142.0031 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHydroxyethylthiazole 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52