NAV

(4S)-4-hydroxy-3,4-dihydro-2(1H)-pyrimidinone

Identification

Generic Name
(4S)-4-hydroxy-3,4-dihydro-2(1H)-pyrimidinone
DrugBank Accession Number
DB03939
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 114.1026
Monoisotopic: 114.042927446
Chemical Formula
C4H6N2O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCytosine deaminaseNot AvailableEscherichia coli (strain K12)
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 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 / Ureas / Azacyclic compounds / Alkanolamines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
1,2,3,4-tetrahydropyrimidine / Aliphatic heteromonocyclic compound / Alkanolamine / Azacycle / Carbonic acid derivative / Carbonyl group / Hydrocarbon derivative / Hydropyrimidine / Organic nitrogen compound / Organic oxide
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
pyrimidone (CHEBI:43254)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
DEAAWXYGBWCVJW-VKHMYHEASA-N
InChI
InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-3,7H,(H2,5,6,8)/t3-/m0/s1
IUPAC Name
(4S)-4-hydroxy-1,2,3,4-tetrahydropyrimidin-2-one
SMILES
[H]N1C=C[C@H](O)N([H])C1=O

References

General References
Not Available
PubChem Compound
446637
PubChem Substance
46507039
ChemSpider
393942
ZINC
ZINC000005835317
PDBe Ligand
HPY
PDB Entries
1k70 / 1p6o / 2o3k

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 Solubility67.7 mg/mLALOGPS
logP-1.8ALOGPS
logP-1.2Chemaxon
logS-0.23ALOGPS
pKa (Strongest Acidic)11.06Chemaxon
pKa (Strongest Basic)-3.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area61.36 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity26.84 m3·mol-1Chemaxon
Polarizability10 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9544
Blood Brain Barrier+0.9514
Caco-2 permeable-0.6645
P-glycoprotein substrateNon-substrate0.739
P-glycoprotein inhibitor INon-inhibitor0.9174
P-glycoprotein inhibitor IINon-inhibitor0.993
Renal organic cation transporterNon-inhibitor0.9245
CYP450 2C9 substrateNon-substrate0.6713
CYP450 2D6 substrateNon-substrate0.792
CYP450 3A4 substrateNon-substrate0.7751
CYP450 1A2 substrateNon-inhibitor0.7919
CYP450 2C9 inhibitorNon-inhibitor0.9574
CYP450 2D6 inhibitorNon-inhibitor0.9525
CYP450 2C19 inhibitorNon-inhibitor0.9438
CYP450 3A4 inhibitorNon-inhibitor0.9452
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9856
Ames testNon AMES toxic0.7624
CarcinogenicityNon-carcinogens0.926
BiodegradationNot ready biodegradable0.6561
Rat acute toxicity1.6139 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9772
hERG inhibition (predictor II)Non-inhibitor0.9865
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-MSsplash10-0006-9000000000-ec6faca7214dad9d7745
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-9500000000-36d5327c0c7ee61ec4df
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6y-9000000000-684db66ec7741c879cf6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0005-9000000000-8342dba03e72dbba80c2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uk9-9100000000-9db4d0d4f4699d33a98c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-071d2b19315c2278af63
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-5ed8511c020f2a865639
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]-119.98536
predicted
DeepCCS 1.0 (2019)
[M+H]+122.58019
predicted
DeepCCS 1.0 (2019)
[M+Na]+130.68913
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Cytosine deaminase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Catalyzes the hydrolytic deamination of cytosine to uracil. Is involved in the pyrimidine salvage pathway, which allows the cell to utilize cytosine for pyrimidine nucleotide synthesis. Is also abl...
Gene Name
codA
Uniprot ID
P25524
Uniprot Name
Cytosine deaminase
Molecular Weight
47590.66 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52