2-Iminiopropanoate

Identification

Name
2-Iminiopropanoate
Accession Number
DB04212  (EXPT02290)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 87.0773
Monoisotopic: 87.032028409
Chemical Formula
C3H5NO2
InChI Key
DUAWRLXHCUAWMK-UHFFFAOYSA-N
InChI
InChI=1S/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6)
IUPAC Name
2-iminiumylpropanoate
SMILES
CC(=[NH2+])C([O-])=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
U1-aminocyclopropane-1-carboxylate deaminaseNot AvailablePseudomonas sp. (strain ACP)
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5288980
PubChem Substance
46508389
ChemSpider
13223106
ChEBI
44400
HET
NAK
PDB Entries
1tzm / 2mbz / 4iyo

Clinical Trials

Clinical Trials
Not Available

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 Solubility83.5 mg/mLALOGPS
logP-1.1ALOGPS
logP-0.43ChemAxon
logS-0.23ALOGPS
pKa (Strongest Acidic)4.1ChemAxon
pKa (Strongest Basic)3.32ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area65.72 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.1 m3·mol-1ChemAxon
Polarizability7.73 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9491
Blood Brain Barrier+0.9255
Caco-2 permeable-0.6389
P-glycoprotein substrateNon-substrate0.8687
P-glycoprotein inhibitor INon-inhibitor0.9901
P-glycoprotein inhibitor IINon-inhibitor0.9867
Renal organic cation transporterNon-inhibitor0.9235
CYP450 2C9 substrateNon-substrate0.7737
CYP450 2D6 substrateNon-substrate0.8767
CYP450 3A4 substrateNon-substrate0.78
CYP450 1A2 substrateNon-inhibitor0.8398
CYP450 2C9 inhibitorNon-inhibitor0.9555
CYP450 2D6 inhibitorNon-inhibitor0.9087
CYP450 2C19 inhibitorNon-inhibitor0.9355
CYP450 3A4 inhibitorNon-inhibitor0.9533
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9867
Ames testNon AMES toxic0.8931
CarcinogenicityCarcinogens 0.5194
BiodegradationReady biodegradable0.9095
Rat acute toxicity1.9308 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9887
hERG inhibition (predictor II)Non-inhibitor0.9895
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-db36a57fd8d1e4a7bd20
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000m-9000000000-83912bcc1ac3ce545ecc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-9000000000-6a781f9d080214e1eddc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-7de8b9aefb74a46984af
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-4ccc254ed6785857b9cc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05g0-9000000000-b6776e3112dc65d020bb

Taxonomy

Description
This compound belongs to the class of organic compounds known as ketimines. These are organic compounds bearing the ketimine functional group, with the general structure R2C=NR' ( R is not a hydrogen ).
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Imines
Direct Parent
Ketimines
Alternative Parents
Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Ketimine / Monocarboxylic acid or derivatives / Carboxylic acid / Carboxylic acid derivative / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Carbonyl group
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
monocarboxylic acid, dehydroamino acid, ketimine (CHEBI:76608)

Targets

Kind
Protein
Organism
Pseudomonas sp. (strain ACP)
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Catalyzes a cyclopropane ring-opening reaction, the irreversible conversion of 1-aminocyclopropane-1-carboxylate (ACC) to ammonia and alpha-ketobutyrate. Allows growth on ACC as a nitrogen source.
Gene Name
acdS
Uniprot ID
Q00740
Uniprot Name
1-aminocyclopropane-1-carboxylate deaminase
Molecular Weight
36671.515 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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on August 02, 2018 05:18