(5S)-5-Iododihydro-2,4(1H,3H)-pyrimidinedione

Identification

Generic Name
(5S)-5-Iododihydro-2,4(1H,3H)-pyrimidinedione
DrugBank Accession Number
DB02303
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 239.9992
Monoisotopic: 239.939570834
Chemical Formula
C4H5IN2O2
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UDihydropyrimidine dehydrogenase [NADP(+)]Not AvailableHumans
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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
YGKCTZPSAOUUMT-REOHCLBHSA-N
InChI
InChI=1S/C4H5IN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)/t2-/m0/s1
IUPAC Name
(5S)-5-iodo-1,3-diazinane-2,4-dione
SMILES
[H]N1C[C@H](I)C(=O)N([H])C1=O

References

General References
Not Available
PubChem Compound
5288605
PubChem Substance
46505684
ChemSpider
4450733
PDBe Ligand
IDH
PDB Entries
1gth

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 Solubility12.6 mg/mLALOGPS
logP-0.05ALOGPS
logP-0.17Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)10.89Chemaxon
pKa (Strongest Basic)-8.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area58.2 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity38.47 m3·mol-1Chemaxon
Polarizability15.21 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8611
Blood Brain Barrier+0.9731
Caco-2 permeable-0.6477
P-glycoprotein substrateNon-substrate0.7563
P-glycoprotein inhibitor INon-inhibitor0.8414
P-glycoprotein inhibitor IINon-inhibitor0.9945
Renal organic cation transporterNon-inhibitor0.858
CYP450 2C9 substrateNon-substrate0.8389
CYP450 2D6 substrateNon-substrate0.8445
CYP450 3A4 substrateNon-substrate0.7402
CYP450 1A2 substrateNon-inhibitor0.8247
CYP450 2C9 inhibitorNon-inhibitor0.9452
CYP450 2D6 inhibitorNon-inhibitor0.9239
CYP450 2C19 inhibitorNon-inhibitor0.8895
CYP450 3A4 inhibitorNon-inhibitor0.9821
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9844
Ames testAMES toxic0.5844
CarcinogenicityNon-carcinogens0.9334
BiodegradationNot ready biodegradable0.9275
Rat acute toxicity2.1614 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9581
hERG inhibition (predictor II)Non-inhibitor0.9425
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-MSsplash10-0075-4930000000-8db7e8ecb5f4992f0c18
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-6a9046badf260a531886
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-007c-3090000000-33b1fdefecc5c1232997
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6x-0940000000-8b6672e44d76cd8d3825
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-cfe3c6d6f5415de132f8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-8900000000-f10cfe76756c2bce81ab
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-8900000000-5315578a4d203688674d
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]-133.0549
predicted
DeepCCS 1.0 (2019)
[M+H]+135.45045
predicted
DeepCCS 1.0 (2019)
[M+Na]+143.13113
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein homodimerization activity
Specific Function
Involved in pyrimidine base degradation. Catalyzes the reduction of uracil and thymine. Also involved the degradation of the chemotherapeutic drug 5-fluorouracil.
Gene Name
DPYD
Uniprot ID
Q12882
Uniprot Name
Dihydropyrimidine dehydrogenase [NADP(+)]
Molecular Weight
111400.32 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]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14