1-Aminocyclopropylphosphonate
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Identification
- Generic Name
- 1-Aminocyclopropylphosphonate
- DrugBank Accession Number
- DB03053
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 136.0663
Monoisotopic: 136.016354607 - Chemical Formula
- C3H7NO3P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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 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
- Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Organic anions
- Substituents
- Aliphatic homomonocyclic compound / Hydrocarbon derivative / Organic anion / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound / Organophosphonic acid / Organophosphorus compound / Organopnictogen compound
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- organophosphonate oxoanion (CHEBI:44158)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- WKCJTSHOKDLADL-UHFFFAOYSA-M
- InChI
- InChI=1S/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/p-1
- IUPAC Name
- hydrogen (1-aminocyclopropyl)phosphonate
- SMILES
- NC1(CC1)[P@](O)([O-])=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1rqx
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 54.5 mg/mL ALOGPS logP -1.6 ALOGPS logP -2.3 Chemaxon logS -0.45 ALOGPS pKa (Strongest Acidic) -0.29 Chemaxon pKa (Strongest Basic) 10.06 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 86.38 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 26.98 m3·mol-1 Chemaxon Polarizability 10.87 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 - 0.9543 Blood Brain Barrier + 0.7811 Caco-2 permeable - 0.6235 P-glycoprotein substrate Non-substrate 0.7771 P-glycoprotein inhibitor I Non-inhibitor 0.9849 P-glycoprotein inhibitor II Non-inhibitor 0.9962 Renal organic cation transporter Non-inhibitor 0.9551 CYP450 2C9 substrate Non-substrate 0.8125 CYP450 2D6 substrate Non-substrate 0.8049 CYP450 3A4 substrate Non-substrate 0.7032 CYP450 1A2 substrate Non-inhibitor 0.8211 CYP450 2C9 inhibitor Non-inhibitor 0.9008 CYP450 2D6 inhibitor Non-inhibitor 0.93 CYP450 2C19 inhibitor Non-inhibitor 0.8776 CYP450 3A4 inhibitor Non-inhibitor 0.9239 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9828 Ames test Non AMES toxic 0.6388 Carcinogenicity Non-carcinogens 0.7697 Biodegradation Ready biodegradable 0.7986 Rat acute toxicity 2.0854 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9269 hERG inhibition (predictor II) Non-inhibitor 0.9433
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 134.66423 predictedDeepCCS 1.0 (2019) [M+H]+ 138.0839 predictedDeepCCS 1.0 (2019) [M+Na]+ 146.7621 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