Explore a selection of our essential drug information below, or:
Overview
- DrugBank ID
- DB03145
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- 4-Methyl-5-Hydroxyethylthiazole Phosphate
- DrugBank Accession Number
- DB03145
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-Methyl-5-Hydroxyethylthiazole Phosphate (DB03145)
- Weight
- Average: 223.187
Monoisotopic: 223.006815015 - Chemical Formula
- C6H10NO4PS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThiamine-phosphate synthase 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
- Not Available
- 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
- Monoalkyl phosphates / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- 4,5-disubstituted 1,3-thiazole / Alkyl phosphate / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Monoalkyl phosphate / Organic nitrogen compound / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- 1,3-thiazole, monoalkyl phosphate (CHEBI:17857) / Thiazole alkaloids (C04327)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OCYMERZCMYJQQO-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)
- IUPAC Name
- [2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phosphonic acid
- SMILES
- CC1=C(CCOP(O)(O)=O)SC=N1
References
Clinical Trials
- Clinical Trials
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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 2.73 mg/mL ALOGPS logP 0.09 ALOGPS logP -0.51 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 1.61 Chemaxon pKa (Strongest Basic) 2.58 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 79.65 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 48.2 m3·mol-1 Chemaxon Polarizability 19.25 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.882 Blood Brain Barrier + 0.9539 Caco-2 permeable - 0.5888 P-glycoprotein substrate Non-substrate 0.6554 P-glycoprotein inhibitor I Non-inhibitor 0.9106 P-glycoprotein inhibitor II Non-inhibitor 0.9963 Renal organic cation transporter Non-inhibitor 0.8386 CYP450 2C9 substrate Non-substrate 0.6846 CYP450 2D6 substrate Non-substrate 0.8078 CYP450 3A4 substrate Non-substrate 0.5579 CYP450 1A2 substrate Non-inhibitor 0.6872 CYP450 2C9 inhibitor Non-inhibitor 0.7281 CYP450 2D6 inhibitor Non-inhibitor 0.8819 CYP450 2C19 inhibitor Non-inhibitor 0.6878 CYP450 3A4 inhibitor Non-inhibitor 0.9633 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7678 Ames test Non AMES toxic 0.6461 Carcinogenicity Non-carcinogens 0.9033 Biodegradation Not ready biodegradable 0.7341 Rat acute toxicity 2.6085 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9684 hERG inhibition (predictor II) Non-inhibitor 0.8413
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9300000000-4b265fbb33f5d2a284a5 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00b9-1950000000-0a02877206dd913cb840 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-4090000000-ce6687973815d6b1eced Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00or-7900000000-a3b862e5a078226781f0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-886f13031f45f6f99280 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0aou-9100000000-7a4a2dd9479573c2e4a2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-bcba9085f798d390d292 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 133.71375 predictedDeepCCS 1.0 (2019) [M+H]+ 136.53088 predictedDeepCCS 1.0 (2019) [M+Na]+ 145.83177 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Bacillus subtilis (strain 168)
- Pharmacological action
- Unknown
- General Function
- Condenses 4-methyl-5-(beta-hydroxyethyl)thiazole monophosphate (THZ-P) and 2-methyl-4-amino-5-hydroxymethyl pyrimidine pyrophosphate (HMP-PP) to form thiamine monophosphate (TMP). Is also able to use the 2-methoxy analog MeO-HMP-PP, as substrate in vitro, but not the 2-trifluoromethyl analog CF(3)-HMP-PP.
- Specific Function
- magnesium ion binding
- Gene Name
- thiE
- Uniprot ID
- P39594
- Uniprot Name
- Thiamine-phosphate synthase
- Molecular Weight
- 23680.755 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52