You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
Name2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER
Accession NumberDB06906
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 183.1647
Monoisotopic: 183.064391169
Chemical FormulaC7H9N3O3
InChI KeyHRRHGLKNOJHIGY-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N3O3/c1-2-13-6(12)4-3-9-7(8)10-5(4)11/h3H,2H2,1H3,(H3,8,9,10,11)
IUPAC Name
ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate
SMILES
CCOC(=O)C1=C(O)N=C(N)N=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassDiazines
SubclassPyrimidines and Pyrimidine Derivatives
Direct parentPyrimidinecarboxylic Acids
Alternative parentsPrimary Aromatic Amines; Carboxylic Acid Esters; Polyamines; Dialkyl Ethers; Enolates
Substituentsprimary aromatic amine; carboxylic acid ester; carboxylic acid derivative; enolate; dialkyl ether; polyamine; ether; amine; primary amine; organonitrogen compound
Classification descriptionThis compound belongs to the pyrimidinecarboxylic acids. These are pyrimidines whose structure contain a carboxyl group attached to the pyrimidine ring.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9543
Blood Brain Barrier + 0.7544
Caco-2 permeable - 0.6177
P-glycoprotein substrate Non-substrate 0.7144
P-glycoprotein inhibitor I Non-inhibitor 0.9726
P-glycoprotein inhibitor II Non-inhibitor 0.9942
Renal organic cation transporter Non-inhibitor 0.9257
CYP450 2C9 substrate Non-substrate 0.838
CYP450 2D6 substrate Non-substrate 0.8602
CYP450 3A4 substrate Non-substrate 0.7307
CYP450 1A2 substrate Inhibitor 0.5841
CYP450 2C9 substrate Non-inhibitor 0.9522
CYP450 2D6 substrate Non-inhibitor 0.9403
CYP450 2C19 substrate Non-inhibitor 0.8665
CYP450 3A4 substrate Non-inhibitor 0.9792
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9774
Ames test Non AMES toxic 0.7135
Carcinogenicity Non-carcinogens 0.9031
Biodegradation Not ready biodegradable 0.7821
Rat acute toxicity 1.7203 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9877
hERG inhibition (predictor II) Non-inhibitor 0.9554
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility16.2ALOGPS
logP0.38ALOGPS
logP1.2ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)12.6ChemAxon
pKa (Strongest Basic)0.91ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area98.33 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.44 m3·mol-1ChemAxon
Polarizability17.32 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound84894
PubChem Substance99443377
ChemSpider76584
HET204
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Dihydroneopterin aldolase

Kind: protein

Organism: Staphylococcus aureus

Pharmacological action: unknown

Components

Name UniProt ID Details
Dihydroneopterin aldolase P56740 Details

References:

  1. 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

Comments
comments powered by Disqus
Drug created on September 15, 2010 15:17 / Updated on September 16, 2013 18:04