Identification
- Generic Name
- 1-Aminocyclopropanecarboxylic Acid
- DrugBank Accession Number
- DB02085
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-Aminocyclopropanecarboxylic Acid (DB02085)
- Weight
- Average: 101.1039
Monoisotopic: 101.047678473 - Chemical Formula
- C4H7NO2
- Synonyms
- Not Available
- External IDs
- NSC-98430
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 alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acids
- Alternative Parents
- 1-aminocyclopropane-1-carboxylic acids and derivatives / Cyclopropanecarboxylic acids / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- 1-aminocyclopropane-1-carboxylic acid or derivatives / Aliphatic homomonocyclic compound / Alpha-amino acid / Amine / Amino acid / Carbonyl group / Carboxylic acid / Cyclopropanecarboxylic acid / Cyclopropanecarboxylic acid or derivatives / Hydrocarbon derivative
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- monocarboxylic acid, non-proteinogenic alpha-amino acid (CHEBI:18053)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 3K9EJ633GL
- CAS number
- 22059-21-8
- InChI Key
- PAJPWUMXBYXFCZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
- IUPAC Name
- 1-aminocyclopropane-1-carboxylic acid
- SMILES
- NC1(CC1)C(O)=O
References
- Synthesis Reference
Wolfgang Kleemiss, Marcel Feld, "Process for the preparation of 1-aminocyclopropanecarboxylic acid hydrochloride." U.S. Patent US5569781, issued October 29, 1996.
US5569781- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0036458
- KEGG Compound
- C01234
- PubChem Compound
- 535
- PubChem Substance
- 46505058
- ChemSpider
- 520
- ChEBI
- 18053
- ChEMBL
- CHEMBL265325
- ZINC
- ZINC000000895536
- PDBe Ligand
- 1AC
- PDB Entries
- 1j0e / 1tz2 / 1y20 / 2gv2 / 2rc9 / 3fe7 / 3fea / 3ov1 / 4tll / 4tlm … show 1 more
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source logP -2.78 TSAI,RS ET AL. (1991) pKa 2.73 TSAI,RS ET AL. (1991) - Predicted Properties
Property Value Source Water Solubility 437.0 mg/mL ALOGPS logP -3 ALOGPS logP -2.7 Chemaxon logS 0.64 ALOGPS pKa (Strongest Acidic) 2.2 Chemaxon pKa (Strongest Basic) 9.35 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 63.32 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 23.25 m3·mol-1 Chemaxon Polarizability 9.6 Å3 Chemaxon Number of Rings 1 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 + 0.8158 Blood Brain Barrier + 0.8236 Caco-2 permeable - 0.611 P-glycoprotein substrate Non-substrate 0.6972 P-glycoprotein inhibitor I Non-inhibitor 0.9921 P-glycoprotein inhibitor II Non-inhibitor 0.9927 Renal organic cation transporter Non-inhibitor 0.944 CYP450 2C9 substrate Non-substrate 0.823 CYP450 2D6 substrate Non-substrate 0.8582 CYP450 3A4 substrate Non-substrate 0.7249 CYP450 1A2 substrate Non-inhibitor 0.9265 CYP450 2C9 inhibitor Non-inhibitor 0.9399 CYP450 2D6 inhibitor Non-inhibitor 0.9683 CYP450 2C19 inhibitor Non-inhibitor 0.9418 CYP450 3A4 inhibitor Non-inhibitor 0.9305 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9888 Ames test Non AMES toxic 0.8466 Carcinogenicity Non-carcinogens 0.8423 Biodegradation Ready biodegradable 0.7264 Rat acute toxicity 2.2509 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9958 hERG inhibition (predictor II) Non-inhibitor 0.9776
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 112.5468809 predictedDarkChem Lite v0.1.0 [M-H]- 112.3460809 predictedDarkChem Lite v0.1.0 [M-H]- 112.4585809 predictedDarkChem Lite v0.1.0 [M-H]- 119.312225 predictedDeepCCS 1.0 (2019) [M+H]+ 111.5934809 predictedDarkChem Lite v0.1.0 [M+H]+ 111.7582809 predictedDarkChem Lite v0.1.0 [M+H]+ 111.6717809 predictedDarkChem Lite v0.1.0 [M+H]+ 122.111084 predictedDeepCCS 1.0 (2019) [M+Na]+ 112.6839809 predictedDarkChem Lite v0.1.0 [M+Na]+ 112.9304809 predictedDarkChem Lite v0.1.0 [M+Na]+ 130.2639 predictedDeepCCS 1.0 (2019)
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