6-Hydroxypropylthymine
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Identification
- Generic Name
- 6-Hydroxypropylthymine
- DrugBank Accession Number
- DB04139
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 184.1925
Monoisotopic: 184.08479226 - Chemical Formula
- C8H12N2O3
- Synonyms
- 6–(3-hydroxypropyl)thymine
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThymidine kinase ligandHHV-1 - 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 hydroxypyrimidines. These are organic compounds containing a hydroxyl group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyrimidines and pyrimidine derivatives
- Direct Parent
- Hydroxypyrimidines
- Alternative Parents
- Heteroaromatic compounds / Azacyclic compounds / Primary alcohols / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Alcohol / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydroxypyrimidine / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound / Organooxygen compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- pyrimidone, primary alcohol (CHEBI:43299)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- E5AK9SKZ52
- CAS number
- Not Available
- InChI Key
- OIEJBPVNLZZLGQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H12N2O3/c1-5-6(3-2-4-11)9-8(13)10-7(5)12/h11H,2-4H2,1H3,(H2,9,10,12,13)
- IUPAC Name
- 6-(3-hydroxypropyl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
- SMILES
- CC1=C(CCCO)NC(=O)NC1=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1e2m
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 6.2 mg/mL ALOGPS logP -0.4 ALOGPS logP -0.73 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 9.34 Chemaxon pKa (Strongest Basic) -2.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 78.43 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 47.2 m3·mol-1 Chemaxon Polarizability 18.37 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 + 0.9357 Blood Brain Barrier + 0.6282 Caco-2 permeable - 0.6652 P-glycoprotein substrate Substrate 0.5507 P-glycoprotein inhibitor I Non-inhibitor 0.9691 P-glycoprotein inhibitor II Non-inhibitor 0.9952 Renal organic cation transporter Non-inhibitor 0.8532 CYP450 2C9 substrate Non-substrate 0.5934 CYP450 2D6 substrate Non-substrate 0.8371 CYP450 3A4 substrate Non-substrate 0.6584 CYP450 1A2 substrate Non-inhibitor 0.8168 CYP450 2C9 inhibitor Non-inhibitor 0.9115 CYP450 2D6 inhibitor Non-inhibitor 0.9499 CYP450 2C19 inhibitor Non-inhibitor 0.9074 CYP450 3A4 inhibitor Non-inhibitor 0.9462 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9763 Ames test Non AMES toxic 0.7832 Carcinogenicity Non-carcinogens 0.9162 Biodegradation Ready biodegradable 0.7051 Rat acute toxicity 1.9637 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9563 hERG inhibition (predictor II) Non-inhibitor 0.9066
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0fsi-2900000000-4dd756685f93ba3ac405 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-e6711d101bf6b4918598 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-bcb03fb2b51e97b6481f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9800000000-533a8c006f36bb6635f8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000f-3900000000-6ab022c5dd21e1362161 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00o0-9300000000-b159dc2ff3744842af2c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9100000000-94e84f7b1dcfdbe42649 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]- 131.27678 predictedDeepCCS 1.0 (2019) [M+H]+ 135.11089 predictedDeepCCS 1.0 (2019) [M+Na]+ 144.19252 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThymidine kinase
- Kind
- Protein
- Organism
- HHV-1
- Pharmacological action
- Unknown
- Actions
- Ligand
- General Function
- Thymidine kinase activity
- Specific Function
- In latent infection, may allow the virus to be reactivated and to grow in cells lacking a high concentration of phosphorylated nucleic acid precursors, such as nerve cells that do not replicate the...
- Gene Name
- TK
- Uniprot ID
- Q9QNF7
- Uniprot Name
- Thymidine kinase
- Molecular Weight
- 40896.475 Da
References
- Wurth C, Kessler U, Vogt J, Schulz GE, Folkers G, Scapozza L: The effect of substrate binding on the conformation and structural stability of Herpes simplex virus type 1 thymidine kinase. Protein Sci. 2001 Jan;10(1):63-73. doi: 10.1110/ps.27401. [Article]
Drug created at June 13, 2005 13:24 / Updated at April 30, 2023 10:33