2-Carboxyethylphosphonic Acid

Identification

Generic Name
2-Carboxyethylphosphonic Acid
DrugBank Accession Number
DB03379
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 154.0584
Monoisotopic: 154.003109846
Chemical Formula
C3H7O5P
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UTriosephosphate isomeraseNot 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

Adverse Effects
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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 organic phosphonic acids. These are organic compounds containing phosphonic acid.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic phosphonic acids and derivatives
Sub Class
Organic phosphonic acids
Direct Parent
Organic phosphonic acids
Alternative Parents
Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound / Organooxygen compound / Organophosphonic acid
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
8DM1R7808M
CAS number
Not Available
InChI Key
NLBSQHGCGGFVJW-UHFFFAOYSA-N
InChI
InChI=1S/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)
IUPAC Name
3-phosphonopropanoic acid
SMILES
OC(=O)CCP(O)(O)=O

References

General References
Not Available
PubChem Compound
1682
PubChem Substance
46506606
ChemSpider
1619
BindingDB
50311531
ChEMBL
CHEMBL1088324
ZINC
ZINC000002008858
PDBe Ligand
3PP
PDB Entries
1hg3 / 1iig / 2rkd

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 Solubility27.4 mg/mLALOGPS
logP-2.5ALOGPS
logP-1.5Chemaxon
logS-0.75ALOGPS
pKa (Strongest Acidic)1.8Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area94.83 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity28.09 m3·mol-1Chemaxon
Polarizability11.81 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8455
Blood Brain Barrier+0.9383
Caco-2 permeable-0.7273
P-glycoprotein substrateNon-substrate0.7915
P-glycoprotein inhibitor INon-inhibitor0.9709
P-glycoprotein inhibitor IINon-inhibitor0.9929
Renal organic cation transporterNon-inhibitor0.9513
CYP450 2C9 substrateNon-substrate0.81
CYP450 2D6 substrateNon-substrate0.8538
CYP450 3A4 substrateNon-substrate0.6924
CYP450 1A2 substrateNon-inhibitor0.8359
CYP450 2C9 inhibitorNon-inhibitor0.9487
CYP450 2D6 inhibitorNon-inhibitor0.9306
CYP450 2C19 inhibitorNon-inhibitor0.9403
CYP450 3A4 inhibitorNon-inhibitor0.9526
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9955
Ames testNon AMES toxic0.899
CarcinogenicityNon-carcinogens0.7081
BiodegradationReady biodegradable0.7637
Rat acute toxicity1.6406 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9164
hERG inhibition (predictor II)Non-inhibitor0.9522
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-MSsplash10-001i-9400000000-050539d6779e0a1c305e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-3900000000-092227980fa5e24363f0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-2900000000-410987ff527db05e9e3a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-9600000000-fb2ca3fb35cd5d9cb4df
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-17a836d09f48092d0309
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-69d3a4dc177807ffb07a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0bu0-9000000000-15857fb42387dbcb7dca
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]-125.5704721
predicted
DarkChem Lite v0.1.0
[M-H]-119.70647
predicted
DeepCCS 1.0 (2019)
[M+H]+122.506195
predicted
DeepCCS 1.0 (2019)
[M+Na]+131.03741
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Ubiquitin protein ligase binding
Specific Function
Not Available
Gene Name
TPI1
Uniprot ID
P60174
Uniprot Name
Triosephosphate isomerase
Molecular Weight
30790.785 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]
  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. [Article]

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