NAV

2-Bromohypoxanthine

Identification

Generic Name
2-Bromohypoxanthine
DrugBank Accession Number
DB04283
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 215.008
Monoisotopic: 213.949023385
Chemical Formula
C5H3BrN4O
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 hypoxanthines. These are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Imidazopyrimidines
Sub Class
Purines and purine derivatives
Direct Parent
Hypoxanthines
Alternative Parents
6-oxopurines / Pyrimidones / 2-halopyrimidines / Aryl bromides / Vinylogous amides / Imidazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds
show 4 more
Substituents
2-halopyrimidine / 6-oxopurine / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle / Azole / Halopyrimidine / Heteroaromatic compound / Hydrocarbon derivative
show 13 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
6XXT2WA2NQ
CAS number
87781-93-9
InChI Key
ONXCBJOMYNPZNI-UHFFFAOYSA-N
InChI
InChI=1S/C5H3BrN4O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11)
IUPAC Name
2-bromo-6,7-dihydro-1H-purin-6-one
SMILES
BrC1=NC2=C(NC=N2)C(=O)N1

References

General References
Not Available
PubChem Compound
447087
PubChem Substance
46506540
ChemSpider
394278
ZINC
ZINC000009974955
PDBe Ligand
BOA
PDB Entries
1m67

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 Solubility1.05 mg/mLALOGPS
logP0.06ALOGPS
logP0.33Chemaxon
logS-2.3ALOGPS
pKa (Strongest Acidic)7.73Chemaxon
pKa (Strongest Basic)-0.38Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area70.14 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity43.85 m3·mol-1Chemaxon
Polarizability15.34 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9949
Blood Brain Barrier+0.9359
Caco-2 permeable-0.6976
P-glycoprotein substrateNon-substrate0.7036
P-glycoprotein inhibitor INon-inhibitor0.9591
P-glycoprotein inhibitor IINon-inhibitor0.9098
Renal organic cation transporterNon-inhibitor0.9002
CYP450 2C9 substrateNon-substrate0.8395
CYP450 2D6 substrateNon-substrate0.7777
CYP450 3A4 substrateNon-substrate0.6659
CYP450 1A2 substrateInhibitor0.7668
CYP450 2C9 inhibitorNon-inhibitor0.8439
CYP450 2D6 inhibitorNon-inhibitor0.8634
CYP450 2C19 inhibitorNon-inhibitor0.8034
CYP450 3A4 inhibitorNon-inhibitor0.6833
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9165
Ames testNon AMES toxic0.7348
CarcinogenicityNon-carcinogens0.9484
BiodegradationNot ready biodegradable0.9805
Rat acute toxicity2.4456 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9404
hERG inhibition (predictor II)Non-inhibitor0.9227
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-MSsplash10-02ai-7940000000-9371aa5d66e3faf39fa3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-d480aa204d42ad080153
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-30d6a774f7cec83a595e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-d587bef8e3391b92a3c5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1290000000-c5352038c90cb804fdd0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-08fr-2970000000-66be23973d9ab42848b5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9000000000-17d0afbc3bb52d014a80
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]-126.61576
predicted
DeepCCS 1.0 (2019)
[M+H]+129.66046
predicted
DeepCCS 1.0 (2019)
[M+Na]+138.74818
predicted
DeepCCS 1.0 (2019)

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