4-Aminohydrocinnamic Acid
Identification
- Name
- 4-Aminohydrocinnamic Acid
- Accession Number
- DB03210
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
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Learn More- Structure
Structure for 4-Aminohydrocinnamic Acid (DB03210)
- Weight
- Average: 165.1891
Monoisotopic: 165.078978601 - Chemical Formula
- C9H11NO2
- 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
Target Actions Organism UAromatic-amino-acid aminotransferase Not Available Paracoccus denitrificans - 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 phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Phenylpropanoic acids
- Sub Class
- Not Available
- Direct Parent
- Phenylpropanoic acids
- Alternative Parents
- Aniline and substituted anilines / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Primary amines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- 3-phenylpropanoic-acid / Amine / Amino acid / Amino acid or derivatives / Aniline or substituted anilines / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- WXOHKMNWMKZMND-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H11NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6,10H2,(H,11,12)
- IUPAC Name
- 3-(4-aminophenyl)propanoic acid
- SMILES
- NC1=CC=C(CCC(O)=O)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 75451
- PubChem Substance
- 46508545
- ChemSpider
- 67981
- ZINC
- ZINC000000283596
- PDBe Ligand
- AHC
- PDB Entries
- 2ay1
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 2.04 mg/mL ALOGPS logP 1.18 ALOGPS logP 0.44 ChemAxon logS -1.9 ALOGPS pKa (Strongest Acidic) 3.61 ChemAxon pKa (Strongest Basic) 5.5 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 63.32 Å2 ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 46.67 m3·mol-1 ChemAxon Polarizability 17.46 Å3 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9283 Blood Brain Barrier + 0.9211 Caco-2 permeable + 0.6539 P-glycoprotein substrate Non-substrate 0.8215 P-glycoprotein inhibitor I Non-inhibitor 0.978 P-glycoprotein inhibitor II Non-inhibitor 0.9721 Renal organic cation transporter Non-inhibitor 0.9193 CYP450 2C9 substrate Non-substrate 0.8567 CYP450 2D6 substrate Non-substrate 0.85 CYP450 3A4 substrate Non-substrate 0.7971 CYP450 1A2 substrate Non-inhibitor 0.8817 CYP450 2C9 inhibitor Non-inhibitor 0.9428 CYP450 2D6 inhibitor Non-inhibitor 0.968 CYP450 2C19 inhibitor Non-inhibitor 0.9672 CYP450 3A4 inhibitor Non-inhibitor 0.8822 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9724 Ames test Non AMES toxic 0.7092 Carcinogenicity Non-carcinogens 0.8038 Biodegradation Ready biodegradable 0.6925 Rat acute toxicity 2.1601 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9525 hERG inhibition (predictor II) Non-inhibitor 0.9564
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
Targets
- Kind
- Protein
- Organism
- Paracoccus denitrificans
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Shows activities toward both dicarboxylic and aromatic substrates.
- Gene Name
- tyrB
- Uniprot ID
- P95468
- Uniprot Name
- Aromatic-amino-acid aminotransferase
- Molecular Weight
- 42731.635 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- 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:17016423]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52
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