4-Methylcoumarin

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
TargetActionsOrganism
UEndoglucanase HNot AvailableClostridium 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
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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
PubChem Compound
11833
PubChem Substance
99445256
ChemSpider
11340
ChEMBL
CHEMBL12279
ZINC
ZINC000000300858
PDBe Ligand
ZZ1
PDB Entries
2cip / 4r6o / 4r6p / 5gza

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.311 mg/mLALOGPS
logP2.05ALOGPS
logP2.08Chemaxon
logS-2.7ALOGPS
pKa (Strongest Basic)-7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area26.3 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity45.83 m3·mol-1Chemaxon
Polarizability16.41 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9949
Blood Brain Barrier+0.9389
Caco-2 permeable+0.9242
P-glycoprotein substrateNon-substrate0.5914
P-glycoprotein inhibitor INon-inhibitor0.8102
P-glycoprotein inhibitor IINon-inhibitor0.8679
Renal organic cation transporterNon-inhibitor0.8382
CYP450 2C9 substrateNon-substrate0.7333
CYP450 2D6 substrateNon-substrate0.8957
CYP450 3A4 substrateNon-substrate0.6657
CYP450 1A2 substrateInhibitor0.9552
CYP450 2C9 inhibitorNon-inhibitor0.7823
CYP450 2D6 inhibitorNon-inhibitor0.9563
CYP450 2C19 inhibitorNon-inhibitor0.7306
CYP450 3A4 inhibitorNon-inhibitor0.8046
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8103
Ames testNon AMES toxic0.9133
CarcinogenicityNon-carcinogens0.9335
BiodegradationNot ready biodegradable0.5308
Rat acute toxicity1.9474 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8542
hERG inhibition (predictor II)Non-inhibitor0.9423
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-03yi-1900000000-46436d04edaf24640ff0
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-03e9-0900000000-9578d765de3964597729
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-f53d84b687963ff63fea
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-c78a0db3dee441d77be0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aou-9600000000-2725521920fd7e6bfe51
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-07cbc42867df4aecd988
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-a9b6e26de7442ceef773
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-4900000000-2c057de83615ccb6f43a
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-133.7733234
predicted
DarkChem Lite v0.1.0
[M-H]-126.19116
predicted
DeepCCS 1.0 (2019)
[M+H]+134.7724234
predicted
DarkChem Lite v0.1.0
[M+H]+130.01888
predicted
DeepCCS 1.0 (2019)
[M+Na]+134.0312234
predicted
DarkChem Lite v0.1.0
[M+Na]+138.99919
predicted
DeepCCS 1.0 (2019)

Targets

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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
  1. 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