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

Identification

Name
(5S)-5-Iododihydro-2,4(1H,3H)-pyrimidinedione
Accession Number
DB02303  (EXPT01839)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 239.9992
Monoisotopic: 239.939570834
Chemical Formula
C4H5IN2O2
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

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

Clinical Trials

Clinical Trials
Not Available

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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Classification
Not classified

Targets

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. [PubMed:17139284]
  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. [PubMed:17016423]
  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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on July 02, 2020 07:14

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