NAV

Acetylphosphate

Identification

Generic Name
Acetylphosphate
DrugBank Accession Number
DB02897
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 140.0319
Monoisotopic: 139.987459782
Chemical Formula
C2H5O5P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGDP-L-fucose synthaseNot AvailableEscherichia coli (strain K12)
UPhosphate acetyltransferaseNot AvailableBacillus subtilis (strain 168)
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
PathwayCategory
Pyruvate Kinase DeficiencyDisease
Pyruvate MetabolismMetabolic
Leigh SyndromeDisease
Pyruvate Dehydrogenase Complex DeficiencyDisease
Pyruvate Decarboxylase E1 Component Deficiency (PDHE1 Deficiency)Disease
Primary Hyperoxaluria II, PH2Disease
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 acyl monophosphates. These are organic compounds containing a monophosphate linked to an acyl group. They have the general structure R-CO-P(O)(O)OH, R=H or organyl.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic phosphoric acids and derivatives
Sub Class
Phosphate esters
Direct Parent
Acyl monophosphates
Alternative Parents
Acetate salts / Monocarboxylic acids and derivatives / Organic salts / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Acetate salt / Acyl monophosphate / Aliphatic acyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid salt / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
acyl monophosphate (CHEBI:15350)
Affected organisms
Not Available

Chemical Identifiers

UNII
54979W5TJB
CAS number
Not Available
InChI Key
LIPOUNRJVLNBCD-UHFFFAOYSA-N
InChI
InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)
IUPAC Name
(acetyloxy)phosphonic acid
SMILES
CC(=O)OP(O)(O)=O

References

General References
Not Available
Human Metabolome Database
HMDB0001494
KEGG Compound
C00227
PubChem Compound
186
PubChem Substance
46505844
ChemSpider
181
ChEBI
15350
ZINC
ZINC000003869379
PDBe Ligand
UVW
PDB Entries
1e6u / 1e7q / 1e7r / 1e7s / 1xco / 4mva / 4mvj / 5ibz / 6h91 / 6h92

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 Solubility17.8 mg/mLALOGPS
logP-0.92ALOGPS
logP-0.88Chemaxon
logS-0.9ALOGPS
pKa (Strongest Acidic)1.24Chemaxon
pKa (Strongest Basic)-7.4Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area83.83 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity23.8 m3·mol-1Chemaxon
Polarizability9.87 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7929
Blood Brain Barrier+0.9717
Caco-2 permeable-0.8253
P-glycoprotein substrateNon-substrate0.7803
P-glycoprotein inhibitor INon-inhibitor0.9673
P-glycoprotein inhibitor IINon-inhibitor0.9819
Renal organic cation transporterNon-inhibitor0.9629
CYP450 2C9 substrateNon-substrate0.7546
CYP450 2D6 substrateNon-substrate0.874
CYP450 3A4 substrateNon-substrate0.7305
CYP450 1A2 substrateNon-inhibitor0.9409
CYP450 2C9 inhibitorNon-inhibitor0.9281
CYP450 2D6 inhibitorNon-inhibitor0.9348
CYP450 2C19 inhibitorNon-inhibitor0.9321
CYP450 3A4 inhibitorNon-inhibitor0.9645
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9916
Ames testNon AMES toxic0.9335
CarcinogenicityCarcinogens 0.6008
BiodegradationNot ready biodegradable0.7193
Rat acute toxicity2.3670 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9625
hERG inhibition (predictor II)Non-inhibitor0.9684
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-MSsplash10-0002-9000000000-cfae3a8437091232f5d7
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-004i-9100000000-69d8c7734c01156379c8
MS/MS Spectrum - Quattro_QQQ 25V, PositiveLC-MS/MSsplash10-004i-9000000000-2f22bf3e8b4d114a56d4
MS/MS Spectrum - Quattro_QQQ 40V, PositiveLC-MS/MSsplash10-0ufr-9000000000-55ffd7f2d3597806d481
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-2900000000-40f943fa59812a921c03
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-39eedb0e19f221405cc4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001l-9000000000-0b431806fbba24e2ba4e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-4ce83d0afbb50b3123c0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-fd3633ed568d6b2b365d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-4ce83d0afbb50b3123c0
1H NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
[1H,1H] 2D NMR Spectrum2D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-123.8420475
predicted
DarkChem Lite v0.1.0
[M-H]-123.4440475
predicted
DarkChem Lite v0.1.0
[M-H]-123.4527475
predicted
DarkChem Lite v0.1.0
[M-H]-110.62174
predicted
DeepCCS 1.0 (2019)
[M+H]+124.9320475
predicted
DarkChem Lite v0.1.0
[M+H]+124.9826475
predicted
DarkChem Lite v0.1.0
[M+H]+125.1698475
predicted
DarkChem Lite v0.1.0
[M+H]+113.395454
predicted
DeepCCS 1.0 (2019)
[M+Na]+123.7904475
predicted
DarkChem Lite v0.1.0
[M+Na]+123.5343475
predicted
DarkChem Lite v0.1.0
[M+Na]+123.5718475
predicted
DarkChem Lite v0.1.0
[M+Na]+121.90561
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. GDP-L-fucose synthase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Nadp+ binding
Specific Function
Catalyzes the two-step NADP-dependent conversion of GDP-4-dehydro-6-deoxy-D-mannose to GDP-fucose, involving an epimerase and a reductase reaction.
Gene Name
fcl
Uniprot ID
P32055
Uniprot Name
GDP-L-fucose synthase
Molecular Weight
36140.87 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. Phosphate acetyltransferase
Kind
Protein
Organism
Bacillus subtilis (strain 168)
Pharmacological action
Unknown
General Function
Phosphate acetyltransferase activity
Specific Function
Not Available
Gene Name
pta
Uniprot ID
P39646
Uniprot Name
Phosphate acetyltransferase
Molecular Weight
34790.34 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