4-Methylcoumarin
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Identification
- Generic Name
- 4-Methylcoumarin
- DrugBank Accession Number
- DB08785
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 160.1693
Monoisotopic: 160.0524295 - Chemical Formula
- C10H8O2
- Synonyms
- 4-Methyl-2H-1-benzopyran-2-one
- External IDs
- NSC-20100
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEndoglucanase H Not Available Clostridium thermocellum (strain ATCC 27405 / DSM 1237) - 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Coumarins and derivatives
- Sub Class
- Not Available
- Direct Parent
- Coumarins and derivatives
- Alternative Parents
- 1-benzopyrans / Pyranones and derivatives / Benzenoids / Heteroaromatic compounds / Lactones / Oxacyclic compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1-benzopyran / Aromatic heteropolycyclic compound / Benzenoid / Benzopyran / Coumarin / Heteroaromatic compound / Hydrocarbon derivative / Lactone / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2YZ8R79U9H
- CAS number
- 607-71-6
- InChI Key
- PSGQCCSGKGJLRL-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H8O2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3
- IUPAC Name
- 4-methyl-2H-chromen-2-one
- SMILES
- CC1=CC(=O)OC2=CC=CC=C12
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11833
- PubChem Substance
- 99445256
- ChemSpider
- 11340
- ChEMBL
- CHEMBL12279
- ZINC
- ZINC000000300858
- PDBe Ligand
- ZZ1
- PDB Entries
- 2cip / 4r6o / 4r6p / 5gza
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 0.311 mg/mL ALOGPS logP 2.05 ALOGPS logP 2.08 Chemaxon logS -2.7 ALOGPS pKa (Strongest Basic) -7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 26.3 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 45.83 m3·mol-1 Chemaxon Polarizability 16.41 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9949 Blood Brain Barrier + 0.9389 Caco-2 permeable + 0.9242 P-glycoprotein substrate Non-substrate 0.5914 P-glycoprotein inhibitor I Non-inhibitor 0.8102 P-glycoprotein inhibitor II Non-inhibitor 0.8679 Renal organic cation transporter Non-inhibitor 0.8382 CYP450 2C9 substrate Non-substrate 0.7333 CYP450 2D6 substrate Non-substrate 0.8957 CYP450 3A4 substrate Non-substrate 0.6657 CYP450 1A2 substrate Inhibitor 0.9552 CYP450 2C9 inhibitor Non-inhibitor 0.7823 CYP450 2D6 inhibitor Non-inhibitor 0.9563 CYP450 2C19 inhibitor Non-inhibitor 0.7306 CYP450 3A4 inhibitor Non-inhibitor 0.8046 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8103 Ames test Non AMES toxic 0.9133 Carcinogenicity Non-carcinogens 0.9335 Biodegradation Not ready biodegradable 0.5308 Rat acute toxicity 1.9474 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8542 hERG inhibition (predictor II) Non-inhibitor 0.9423
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 133.7733234 predictedDarkChem Lite v0.1.0 [M-H]- 126.19116 predictedDeepCCS 1.0 (2019) [M+H]+ 134.7724234 predictedDarkChem Lite v0.1.0 [M+H]+ 130.01888 predictedDeepCCS 1.0 (2019) [M+Na]+ 134.0312234 predictedDarkChem Lite v0.1.0 [M+Na]+ 138.99919 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEndoglucanase H
- Kind
- Protein
- Organism
- Clostridium thermocellum (strain ATCC 27405 / DSM 1237)
- Pharmacological action
- Unknown
- General Function
- Cellulase activity
- Specific Function
- This enzyme catalyzes the endohydrolysis of 1,4-beta-glucosidic linkages in cellulose, lichenin and cereal beta-D-glucans.
- Gene Name
- celH
- Uniprot ID
- P16218
- Uniprot Name
- Endoglucanase H
- Molecular Weight
- 102415.005 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 September 15, 2010 21:34 / Updated at June 12, 2020 16:52