Identification
- Generic Name
- 2-Iminiopropanoate
- DrugBank Accession Number
- DB04212
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-Iminiopropanoate (DB04212)
- Weight
- Average: 87.0773
Monoisotopic: 87.032028409 - Chemical Formula
- C3H5NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U1-aminocyclopropane-1-carboxylate deaminase Not Available Pseudomonas 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
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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 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
- Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Ketimine / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound / Organooxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- monocarboxylic acid, dehydroamino acid, ketimine (CHEBI:76608)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
Clinical Trials
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
Property Value Source Water Solubility 83.5 mg/mL ALOGPS logP -1.1 ALOGPS logP -0.43 Chemaxon logS -0.23 ALOGPS pKa (Strongest Acidic) 4.1 Chemaxon pKa (Strongest Basic) 3.32 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 65.72 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 42.1 m3·mol-1 Chemaxon Polarizability 7.73 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9491 Blood Brain Barrier + 0.9255 Caco-2 permeable - 0.6389 P-glycoprotein substrate Non-substrate 0.8687 P-glycoprotein inhibitor I Non-inhibitor 0.9901 P-glycoprotein inhibitor II Non-inhibitor 0.9867 Renal organic cation transporter Non-inhibitor 0.9235 CYP450 2C9 substrate Non-substrate 0.7737 CYP450 2D6 substrate Non-substrate 0.8767 CYP450 3A4 substrate Non-substrate 0.78 CYP450 1A2 substrate Non-inhibitor 0.8398 CYP450 2C9 inhibitor Non-inhibitor 0.9555 CYP450 2D6 inhibitor Non-inhibitor 0.9087 CYP450 2C19 inhibitor Non-inhibitor 0.9355 CYP450 3A4 inhibitor Non-inhibitor 0.9533 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9867 Ames test Non AMES toxic 0.8931 Carcinogenicity Carcinogens 0.5194 Biodegradation Ready biodegradable 0.9095 Rat acute toxicity 1.9308 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9887 hERG inhibition (predictor II) Non-inhibitor 0.9895
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Targets
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- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52