Identification
- Generic Name
- 4-Carboxycinnamic Acid
- DrugBank Accession Number
- DB02126
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-Carboxycinnamic Acid (DB02126)
- Weight
- Average: 192.1681
Monoisotopic: 192.042258744 - Chemical Formula
- C10H8O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHemoglobin subunit alpha Not Available Humans UHemoglobin subunit beta Not Available Humans - 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.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 cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Cinnamic acids and derivatives
- Sub Class
- Cinnamic acids
- Direct Parent
- Cinnamic acids
- Alternative Parents
- Benzoic acids / Styrenes / Benzoyl derivatives / Dicarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aromatic homomonocyclic compound / Benzenoid / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Cinnamic acid / Dicarboxylic acid or derivatives
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HAEJSGLKJYIYTB-ZZXKWVIFSA-N
- InChI
- InChI=1S/C10H8O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-3+
- IUPAC Name
- 4-[(1E)-2-carboxyeth-1-en-1-yl]benzoic acid
- SMILES
- OC(=O)\C=C\C1=CC=C(C=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 697959
- PubChem Substance
- 46505500
- ChemSpider
- 608126
- ZINC
- ZINC000000074762
- PDBe Ligand
- CIN
- PDB Entries
- 1hab / 1t6j / 6ahl
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 0.224 mg/mL ALOGPS logP 1.77 ALOGPS logP 1.79 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 3.37 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 74.6 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 50.32 m3·mol-1 Chemaxon Polarizability 18.75 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 + 0.9447 Blood Brain Barrier + 0.8723 Caco-2 permeable + 0.6594 P-glycoprotein substrate Non-substrate 0.7304 P-glycoprotein inhibitor I Non-inhibitor 0.985 P-glycoprotein inhibitor II Non-inhibitor 0.9855 Renal organic cation transporter Non-inhibitor 0.9367 CYP450 2C9 substrate Non-substrate 0.8089 CYP450 2D6 substrate Non-substrate 0.9515 CYP450 3A4 substrate Non-substrate 0.8094 CYP450 1A2 substrate Non-inhibitor 0.9419 CYP450 2C9 inhibitor Non-inhibitor 0.9702 CYP450 2D6 inhibitor Non-inhibitor 0.955 CYP450 2C19 inhibitor Non-inhibitor 0.974 CYP450 3A4 inhibitor Non-inhibitor 0.9485 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9813 Ames test Non AMES toxic 0.9743 Carcinogenicity Non-carcinogens 0.6901 Biodegradation Ready biodegradable 0.6476 Rat acute toxicity 1.4106 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9761 hERG inhibition (predictor II) Non-inhibitor 0.9884
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
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Oxygen transporter activity
- Specific Function
- Involved in oxygen transport from the lung to the various peripheral tissues.
- Gene Name
- HBA1
- Uniprot ID
- P69905
- Uniprot Name
- Hemoglobin subunit alpha
- Molecular Weight
- 15257.405 Da
References
- 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. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Oxygen transporter activity
- Specific Function
- Involved in oxygen transport from the lung to the various peripheral tissues.LVV-hemorphin-7 potentiates the activity of bradykinin, causing a decrease in blood pressure.Spinorphin: functions as an...
- Gene Name
- HBB
- Uniprot ID
- P68871
- Uniprot Name
- Hemoglobin subunit beta
- Molecular Weight
- 15998.34 Da
References
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52