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Identification
Name1-Aminocyclopropanecarboxylic Acid
Accession NumberDB02085  (EXPT00065)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number22059-21-8
WeightAverage: 101.1039
Monoisotopic: 101.047678473
Chemical FormulaC4H7NO2
InChI KeyPAJPWUMXBYXFCZ-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentAlpha Amino Acids and Derivatives
Alternative parents1-Aminocyclopropane-1-carboxylic Acids and Derivatives; Cyclopropanecarboxylic Acids; Enolates; Polyamines; Carboxylic Acids; Monoalkylamines
Substituents1-aminocyclopropane-1-carboxylic acid or derivative; cyclopropanecarboxylic acid; cyclopropanecarboxylic acid or derivative; enolate; carboxylic acid; polyamine; primary amine; amine; primary aliphatic amine; organonitrogen compound
Classification descriptionThis compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 substrate Non-inhibitor 0.9399
CYP450 2D6 substrate Non-inhibitor 0.9683
CYP450 2C19 substrate Non-inhibitor 0.9418
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
logP-2.78TSAI,RS ET AL. (1991)
pKa2.73TSAI,RS ET AL. (1991)
Predicted Properties
PropertyValueSource
water solubility4.37e+02 g/lALOGPS
logP-3ALOGPS
logP-2.7ChemAxon
logS0.64ALOGPS
pKa (strongest acidic)2.2ChemAxon
pKa (strongest basic)9.35ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count2ChemAxon
polar surface area63.32ChemAxon
rotatable bond count1ChemAxon
refractivity23.25ChemAxon
polarizability9.6ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraGC-MS
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 ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC01234
PubChem Compound535
PubChem Substance46505058
ChemSpider520
ChEBI18053
ChEMBL
HET1AC
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. 1-aminocyclopropane-1-carboxylate deaminase

Kind: protein

Organism: Pseudomonas sp. (strain ACP)

Pharmacological action: unknown

Components

Name UniProt ID Details
1-aminocyclopropane-1-carboxylate deaminase Q00740 Details

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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:17