NAV

6-Hydroxypropylthymine

Identification

Generic Name
6-Hydroxypropylthymine
DrugBank Accession Number
DB04139
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 184.1925
Monoisotopic: 184.08479226
Chemical Formula
C8H12N2O3
Synonyms
  • 6–(3-hydroxypropyl)thymine
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UThymidine kinase
ligand
HHV-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
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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
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
PubChem Compound
1865
PubChem Substance
46508080
ChemSpider
1795
ChEBI
43299
PDBe Ligand
HPT
PDB Entries
1e2m

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 Solubility6.2 mg/mLALOGPS
logP-0.4ALOGPS
logP-0.73Chemaxon
logS-1.5ALOGPS
pKa (Strongest Acidic)9.34Chemaxon
pKa (Strongest Basic)-2.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area78.43 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity47.2 m3·mol-1Chemaxon
Polarizability18.37 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9357
Blood Brain Barrier+0.6282
Caco-2 permeable-0.6652
P-glycoprotein substrateSubstrate0.5507
P-glycoprotein inhibitor INon-inhibitor0.9691
P-glycoprotein inhibitor IINon-inhibitor0.9952
Renal organic cation transporterNon-inhibitor0.8532
CYP450 2C9 substrateNon-substrate0.5934
CYP450 2D6 substrateNon-substrate0.8371
CYP450 3A4 substrateNon-substrate0.6584
CYP450 1A2 substrateNon-inhibitor0.8168
CYP450 2C9 inhibitorNon-inhibitor0.9115
CYP450 2D6 inhibitorNon-inhibitor0.9499
CYP450 2C19 inhibitorNon-inhibitor0.9074
CYP450 3A4 inhibitorNon-inhibitor0.9462
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9763
Ames testNon AMES toxic0.7832
CarcinogenicityNon-carcinogens0.9162
BiodegradationReady biodegradable0.7051
Rat acute toxicity1.9637 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9563
hERG inhibition (predictor II)Non-inhibitor0.9066
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
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0fsi-2900000000-4dd756685f93ba3ac405
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-e6711d101bf6b4918598
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-bcb03fb2b51e97b6481f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9800000000-533a8c006f36bb6635f8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000f-3900000000-6ab022c5dd21e1362161
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00o0-9300000000-b159dc2ff3744842af2c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-94e84f7b1dcfdbe42649
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]-131.27678
predicted
DeepCCS 1.0 (2019)
[M+H]+135.11089
predicted
DeepCCS 1.0 (2019)
[M+Na]+144.19252
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Thymidine 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
  1. 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