NAV

Arabinose-5-phosphate

Identification

Generic Name
Arabinose-5-phosphate
DrugBank Accession Number
DB03745
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 232.1257
Monoisotopic: 232.034803904
Chemical Formula
C5H13O8P
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
TargetActionsOrganism
U2-dehydro-3-deoxyphosphooctonate aldolaseNot AvailableAquifex aeolicus (strain VF5)
URibose-5-phosphate isomerase ANot AvailableThermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
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 monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Monosaccharide phosphates
Alternative Parents
Pentoses / Monoalkyl phosphates / Secondary alcohols / Polyols / Primary alcohols / Organic oxides / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic acyclic compound / Alkyl phosphate / Hydrocarbon derivative / Monoalkyl phosphate / Monosaccharide phosphate / Organic oxide / Organic phosphoric acid derivative / Pentose monosaccharide / Phosphoric acid ester
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VJDOAZKNBQCAGE-WDCZJNDASA-N
InChI
InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1
IUPAC Name
{[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]oxy}phosphonic acid
SMILES
[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)COP(O)(O)=O

References

General References
Not Available
PubChem Compound
5287584
PubChem Substance
46505192
ChemSpider
4449917
ZINC
ZINC000003871578
PDBe Ligand
A5P
PDB Entries
1fww / 1fxq / 1fy6 / 1lrq / 1t8x / 1uj6 / 2a2i / 2cxp / 2ef9 / 2nws …
show 6 more

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 Solubility28.5 mg/mLALOGPS
logP-2.1ALOGPS
logP-3.2Chemaxon
logS-0.91ALOGPS
pKa (Strongest Acidic)1.49Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area147.68 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity43.31 m3·mol-1Chemaxon
Polarizability18.82 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9162
Blood Brain Barrier+0.6811
Caco-2 permeable-0.7414
P-glycoprotein substrateNon-substrate0.6939
P-glycoprotein inhibitor INon-inhibitor0.853
P-glycoprotein inhibitor IINon-inhibitor0.9348
Renal organic cation transporterNon-inhibitor0.9303
CYP450 2C9 substrateNon-substrate0.8396
CYP450 2D6 substrateNon-substrate0.8305
CYP450 3A4 substrateNon-substrate0.6527
CYP450 1A2 substrateNon-inhibitor0.8969
CYP450 2C9 inhibitorNon-inhibitor0.8915
CYP450 2D6 inhibitorNon-inhibitor0.9128
CYP450 2C19 inhibitorNon-inhibitor0.8652
CYP450 3A4 inhibitorNon-inhibitor0.9562
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9723
Ames testNon AMES toxic0.8835
CarcinogenicityNon-carcinogens0.6843
BiodegradationNot ready biodegradable0.6044
Rat acute toxicity2.0062 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9016
hERG inhibition (predictor II)Non-inhibitor0.8487
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-MSsplash10-03dm-9400000000-41412195ba9f8165bf86
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9740000000-72ec85e5b4078e1814b8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-9000000000-cf50c9fa83b1ec096a67
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9100000000-84c66c43fc96385f6ae7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-9000000000-26f66263e7a4f67eb794
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0005-9100000000-67e41acd4ac2ddc5870e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-bd019c3889e1c400271d
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]-138.6216
predicted
DeepCCS 1.0 (2019)
[M+H]+141.01772
predicted
DeepCCS 1.0 (2019)
[M+Na]+146.93033
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. 2-dehydro-3-deoxyphosphooctonate aldolase
Kind
Protein
Organism
Aquifex aeolicus (strain VF5)
Pharmacological action
Unknown
General Function
3-deoxy-8-phosphooctulonate synthase activity
Specific Function
Not Available
Gene Name
kdsA
Uniprot ID
O66496
Uniprot Name
2-dehydro-3-deoxyphosphooctonate aldolase
Molecular Weight
29734.17 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]
Details2. Ribose-5-phosphate isomerase A
Kind
Protein
Organism
Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
Pharmacological action
Unknown
General Function
Ribose-5-phosphate isomerase activity
Specific Function
Catalyzes the reversible conversion of ribose-5-phosphate to ribulose 5-phosphate.
Gene Name
rpiA
Uniprot ID
Q5SIR5
Uniprot Name
Ribose-5-phosphate isomerase A
Molecular Weight
24066.72 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