Alpha-Amino-2-Indanacetic Acid
Identification
- Name
- Alpha-Amino-2-Indanacetic Acid
- Accession Number
- DB04061
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Alpha-Amino-2-Indanacetic Acid (DB04061)
- Weight
- Average: 191.2264
Monoisotopic: 191.094628665 - Chemical Formula
- C11H13NO2
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
- Not Available
- 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
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- 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 d-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- D-alpha-amino acids
- Alternative Parents
- Indanes / Aralkylamines / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Amine / Amino acid / Aralkylamine / Aromatic homopolycyclic compound / Benzenoid / Carbonyl group / Carboxylic acid / D-alpha-amino acid / Hydrocarbon derivative / Indane
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GUDHMDVRURNAHL-SNVBAGLBSA-N
- InChI
- InChI=1S/C11H13NO2/c12-10(11(13)14)9-5-7-3-1-2-4-8(7)6-9/h1-4,9-10H,5-6,12H2,(H,13,14)/t10-/m1/s1
- IUPAC Name
- (2R)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetic acid
- SMILES
- [H][C@@](N)(C1CC2=CC=CC=C2C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 12192007
- PubChem Substance
- 46508579
- ChemSpider
- 16744052
- BindingDB
- 50220455
- ChEMBL
- CHEMBL434785
- ZINC
- ZINC000006117201
- PDBe Ligand
- IGL
- PDB Entries
- 1bdk
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 1.9 mg/mL ALOGPS logP -1.3 ALOGPS logP -0.77 ChemAxon logS -2 ALOGPS pKa (Strongest Acidic) 2.4 ChemAxon pKa (Strongest Basic) 9.56 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 2 ChemAxon Refractivity 52.83 m3·mol-1 ChemAxon Polarizability 20.52 Å3 ChemAxon Number of Rings 2 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 + 0.9866 Blood Brain Barrier + 0.8459 Caco-2 permeable - 0.543 P-glycoprotein substrate Non-substrate 0.6891 P-glycoprotein inhibitor I Non-inhibitor 0.9939 P-glycoprotein inhibitor II Non-inhibitor 0.9958 Renal organic cation transporter Non-inhibitor 0.9362 CYP450 2C9 substrate Non-substrate 0.8418 CYP450 2D6 substrate Non-substrate 0.8578 CYP450 3A4 substrate Non-substrate 0.7873 CYP450 1A2 substrate Non-inhibitor 0.5985 CYP450 2C9 inhibitor Non-inhibitor 0.9421 CYP450 2D6 inhibitor Non-inhibitor 0.9398 CYP450 2C19 inhibitor Non-inhibitor 0.9157 CYP450 3A4 inhibitor Non-inhibitor 0.9567 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9792 Ames test Non AMES toxic 0.8652 Carcinogenicity Non-carcinogens 0.9067 Biodegradation Not ready biodegradable 0.575 Rat acute toxicity 2.1661 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9899 hERG inhibition (predictor II) Non-inhibitor 0.9221
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52