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3-(Phosphonomethyl)Pyridine-2-Carboxylic Acid

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Overview

Structure
DrugBank ID
DB04406
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
3-(Phosphonomethyl)Pyridine-2-Carboxylic Acid
DrugBank Accession Number
DB04406
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 217.1159
Monoisotopic: 217.014008883
Chemical Formula
C7H8NO5P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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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 pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Pyridinecarboxylic acids and derivatives
Direct Parent
Pyridinecarboxylic acids
Alternative Parents
Organic phosphonic acids / Heteroaromatic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organophosphorus compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides
show 1 more
Substituents
Aromatic heteromonocyclic compound / Azacycle / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic nitrogen compound / Organic oxide / Organic oxygen compound
show 7 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ROSWJUKEABEPFJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H8NO5P/c9-7(10)6-5(2-1-3-8-6)4-14(11,12)13/h1-3H,4H2,(H,9,10)(H2,11,12,13)
IUPAC Name
3-(phosphonomethyl)pyridine-2-carboxylic acid
SMILES
OC(=O)C1=NC=CC=C1CP(O)(O)=O

References

General References
Not Available
PubChem Compound
1629
PubChem Substance
46507846
ChemSpider
1567
ChEMBL
CHEMBL354773
PDBe Ligand
PMC
PDB Entries
1i43

Clinical Trials

Clinical Trials
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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 Solubility11.9 mg/mLALOGPS
logP-1.7ALOGPS
logP-2.3Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)0.8Chemaxon
pKa (Strongest Basic)5.43Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area107.72 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity46.64 m3·mol-1Chemaxon
Polarizability17.69 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8622
Blood Brain Barrier+0.8527
Caco-2 permeable-0.6198
P-glycoprotein substrateNon-substrate0.7195
P-glycoprotein inhibitor INon-inhibitor0.9653
P-glycoprotein inhibitor IINon-inhibitor1.0
Renal organic cation transporterNon-inhibitor0.9353
CYP450 2C9 substrateNon-substrate0.7336
CYP450 2D6 substrateNon-substrate0.8243
CYP450 3A4 substrateNon-substrate0.6723
CYP450 1A2 substrateNon-inhibitor0.8795
CYP450 2C9 inhibitorNon-inhibitor0.9385
CYP450 2D6 inhibitorNon-inhibitor0.9055
CYP450 2C19 inhibitorNon-inhibitor0.9213
CYP450 3A4 inhibitorNon-inhibitor0.979
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9916
Ames testNon AMES toxic0.7774
CarcinogenicityNon-carcinogens0.8687
BiodegradationNot ready biodegradable0.6753
Rat acute toxicity2.1776 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9586
hERG inhibition (predictor II)Non-inhibitor0.962
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-MSsplash10-00di-4920000000-274c36fafd28097f976e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-2fce906deef9c339a94e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0g4l-5790000000-82b3bb14353215f617ac
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-2090000000-22d073cfb29db7023cfb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-dd051d090940573d9ae7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00or-9060000000-cb508e7c573d7fc6b360
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-cf9ec83391c0f017f973
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]-134.11664
predicted
DeepCCS 1.0 (2019)
[M+H]+137.82893
predicted
DeepCCS 1.0 (2019)
[M+Na]+147.08374
predicted
DeepCCS 1.0 (2019)

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