6-(Dihydroxy-Isobutyl)-Thymine
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Identification
- Generic Name
- 6-(Dihydroxy-Isobutyl)-Thymine
- DrugBank Accession Number
- DB02500
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 214.2185
Monoisotopic: 214.095356946 - Chemical Formula
- C9H14N2O4
- Synonyms
- 6-(1,3-dihydroxyisobutyl)thymine
- 6-(Dihydroxyisobutyl)-Thymine
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThymidine kinase substrateHHV-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 pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. 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
- Pyrimidones
- Alternative Parents
- Hydropyrimidines / Vinylogous amides / Heteroaromatic compounds / Ureas / Lactams / Azacyclic compounds / Primary alcohols / Organopnictogen compounds / Organonitrogen compounds / Organic oxides show 1 more
- Substituents
- Alcohol / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Lactam / Organic nitrogen compound / Organic oxide / Organic oxygen compound show 7 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- pyrimidone (CHEBI:41485)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CLCPDSJUXHDRGX-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H14N2O4/c1-5-7(2-6(3-12)4-13)10-9(15)11-8(5)14/h6,12-13H,2-4H2,1H3,(H2,10,11,14,15)
- IUPAC Name
- 6-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
- SMILES
- CC1=C(CC(CO)CO)NC(=O)NC1=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1e2p
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 8.62 mg/mL ALOGPS logP -1 ALOGPS logP -1.8 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 9.04 Chemaxon pKa (Strongest Basic) -2.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 98.66 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 53.5 m3·mol-1 Chemaxon Polarizability 20.89 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 + 0.8836 Blood Brain Barrier + 0.5093 Caco-2 permeable - 0.7517 P-glycoprotein substrate Substrate 0.5927 P-glycoprotein inhibitor I Non-inhibitor 0.9834 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.8867 CYP450 2C9 substrate Non-substrate 0.5912 CYP450 2D6 substrate Non-substrate 0.842 CYP450 3A4 substrate Non-substrate 0.7078 CYP450 1A2 substrate Non-inhibitor 0.7885 CYP450 2C9 inhibitor Non-inhibitor 0.9373 CYP450 2D6 inhibitor Non-inhibitor 0.9492 CYP450 2C19 inhibitor Non-inhibitor 0.9309 CYP450 3A4 inhibitor Non-inhibitor 0.9102 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9856 Ames test Non AMES toxic 0.7532 Carcinogenicity Non-carcinogens 0.9006 Biodegradation Ready biodegradable 0.7341 Rat acute toxicity 1.8822 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9762 hERG inhibition (predictor II) Non-inhibitor 0.9538
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-2900000000-39a29f60381b3add163a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0590000000-28fae6b3f614f7f02e30 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03xr-0950000000-27e6d551e538e422264c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00dj-4910000000-1de89378a618ad9d54b1 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-3900000000-03de53a9cfa5f870397a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0uxr-5900000000-8df1221741ced201accc Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fr6-9800000000-9b1cb4761a9cd9d79c99 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]- 142.04874 predictedDeepCCS 1.0 (2019) [M+H]+ 145.60481 predictedDeepCCS 1.0 (2019) [M+Na]+ 155.36473 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThymidine kinase
- Kind
- Protein
- Organism
- HHV-1
- Pharmacological action
- Unknown
- Actions
- Substrate
- 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
- Johayem A, Raic-Malic S, Lazzati K, Schubiger PA, Scapozza L, Ametamey SM: Synthesis and characterization of a C6 nucleoside analogue for the in vivo imaging of the gene expression of herpes simplex virus type-1 thymidine kinase (HSV1 TK). Chem Biodivers. 2006 Mar;3(3):274-83. doi: 10.1002/cbdv.200690030. [Article]
Drug created at June 13, 2005 13:24 / Updated at April 30, 2023 10:33