Identification
- Generic Name
- P-Anisic Acid
- DrugBank Accession Number
- DB02795
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for P-Anisic Acid (DB02795)
- Weight
- Average: 152.1473
Monoisotopic: 152.047344122 - Chemical Formula
- C8H8O3
- Synonyms
- Not Available
- External IDs
- FEMA NO. 3945
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
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Not Available
- Mechanism of action
Target Actions Organism UGroup IIE secretory phospholipase A2 Not Available Humans UPhospholipase A2 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. 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- P-methoxybenzoic acids and derivatives
- Alternative Parents
- Benzoic acids / Phenoxy compounds / Methoxybenzenes / Benzoyl derivatives / Anisoles / Alkyl aryl ethers / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
- Substituents
- Alkyl aryl ether / Anisole / Aromatic homomonocyclic compound / Benzoic acid / Benzoyl / Carboxylic acid / Carboxylic acid derivative / Ether / Hydrocarbon derivative / Methoxybenzene
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- methoxybenzoic acid (CHEBI:40813)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 4SB6Y7DMM3
- CAS number
- 100-09-4
- InChI Key
- ZEYHEAKUIGZSGI-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
- IUPAC Name
- 4-methoxybenzoic acid
- SMILES
- COC1=CC=C(C=C1)C(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0001101
- KEGG Compound
- C02519
- PubChem Compound
- 7478
- PubChem Substance
- 46506515
- ChemSpider
- 10181338
- BindingDB
- 243072
- 1426595
- ChEBI
- 40813
- ChEMBL
- CHEMBL21932
- ZINC
- ZINC000000332748
- PDBe Ligand
- ANN
- PDB Entries
- 1o2e / 1sv3 / 2b96 / 2que / 3cbi / 3nju / 4dnj / 4do1 / 5kdy / 5kdz … show 8 more
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 185 °C PhysProp boiling point (°C) 276.5 °C PhysProp water solubility 530 mg/L (at 37 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) logP 1.96 HANSCH,C ET AL. (1995) pKa 4.47 (at 25 °C) KORTUM,G ET AL (1961) - Predicted Properties
Property Value Source Water Solubility 2.0 mg/mL ALOGPS logP 1.63 ALOGPS logP 1.47 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 4.37 Chemaxon pKa (Strongest Basic) -4.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 46.53 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 39.78 m3·mol-1 Chemaxon Polarizability 14.99 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 + 0.9887 Blood Brain Barrier + 0.7427 Caco-2 permeable + 0.8682 P-glycoprotein substrate Non-substrate 0.7105 P-glycoprotein inhibitor I Non-inhibitor 0.9617 P-glycoprotein inhibitor II Non-inhibitor 0.9644 Renal organic cation transporter Non-inhibitor 0.8791 CYP450 2C9 substrate Non-substrate 0.7458 CYP450 2D6 substrate Non-substrate 0.9172 CYP450 3A4 substrate Non-substrate 0.6947 CYP450 1A2 substrate Non-inhibitor 0.6776 CYP450 2C9 inhibitor Non-inhibitor 0.9764 CYP450 2D6 inhibitor Non-inhibitor 0.9848 CYP450 2C19 inhibitor Non-inhibitor 0.9503 CYP450 3A4 inhibitor Non-inhibitor 0.9761 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.964 Ames test Non AMES toxic 0.9133 Carcinogenicity Non-carcinogens 0.8321 Biodegradation Ready biodegradable 0.8781 Rat acute toxicity 1.8917 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9493 hERG inhibition (predictor II) Non-inhibitor 0.9791
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 134.6779102 predictedDarkChem Lite v0.1.0 [M-H]- 134.8512102 predictedDarkChem Lite v0.1.0 [M-H]- 134.8194102 predictedDarkChem Lite v0.1.0 [M-H]- 125.38411 predictedDeepCCS 1.0 (2019) [M+H]+ 135.8990102 predictedDarkChem Lite v0.1.0 [M+H]+ 135.0690102 predictedDarkChem Lite v0.1.0 [M+H]+ 135.2738102 predictedDarkChem Lite v0.1.0 [M+H]+ 129.18407 predictedDeepCCS 1.0 (2019) [M+Na]+ 134.6199102 predictedDarkChem Lite v0.1.0 [M+Na]+ 134.6681102 predictedDarkChem Lite v0.1.0 [M+Na]+ 134.8857102 predictedDarkChem Lite v0.1.0 [M+Na]+ 137.86497 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phospholipase a2 activity
- Specific Function
- PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
- Gene Name
- PLA2G2E
- Uniprot ID
- Q9NZK7
- Uniprot Name
- Group IIE secretory phospholipase A2
- Molecular Weight
- 15988.525 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. [Article]
- 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. [Article]
- 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
- Receptor binding
- Specific Function
- PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides, this releases glycerophospholipids and arachidonic acid that serve as the precursors of signal molecules.
- Gene Name
- PLA2G1B
- Uniprot ID
- P04054
- Uniprot Name
- Phospholipase A2
- Molecular Weight
- 16359.535 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. [Article]
- 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. [Article]
- 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