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Identification
Name7-AMINO-4-METHYL-CHROMEN-2-ONE
Accession NumberDB08168
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 175.184
Monoisotopic: 175.063328537
Chemical FormulaC10H9NO2
InChI KeyInChIKey=GLNDAGDHSLMOKX-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3
IUPAC Name
7-amino-4-methyl-2H-chromen-2-one
SMILES
CC1=CC(=O)OC2=C1C=CC(N)=C2
Taxonomy
DescriptionThis 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).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • 1-benzopyran
  • Benzopyran
  • Pyranone
  • Benzenoid
  • Pyran
  • Primary aromatic amine
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.986
Blood Brain Barrier+0.875
Caco-2 permeable+0.6716
P-glycoprotein substrateNon-substrate0.7337
P-glycoprotein inhibitor INon-inhibitor0.8339
P-glycoprotein inhibitor IINon-inhibitor0.9153
Renal organic cation transporterNon-inhibitor0.8632
CYP450 2C9 substrateNon-substrate0.7603
CYP450 2D6 substrateNon-substrate0.7489
CYP450 3A4 substrateNon-substrate0.6194
CYP450 1A2 substrateInhibitor0.9003
CYP450 2C9 inhibitorNon-inhibitor0.8614
CYP450 2D6 inhibitorNon-inhibitor0.8836
CYP450 2C19 inhibitorNon-inhibitor0.7249
CYP450 3A4 inhibitorNon-inhibitor0.5351
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7116
Ames testNon AMES toxic0.9133
CarcinogenicityNon-carcinogens0.888
BiodegradationNot ready biodegradable0.78
Rat acute toxicity1.9424 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8733
hERG inhibition (predictor II)Non-inhibitor0.9058
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.3 mg/mLALOGPS
logP1.59ALOGPS
logP1.25ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)3.37ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50.53 m3·mol-1ChemAxon
Polarizability17.93 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
unknown
General Function:
Peptidyl-prolyl cis-trans isomerase activity
Specific Function:
PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides.
Gene Name:
ppiA
Uniprot ID:
P0AFL3
Molecular Weight:
20431.205 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. [PubMed:10592235 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Peptidyl-prolyl cis-trans isomerase activity
Specific Function:
PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides. Involved in regulation of the mitochondrial permeability transition pore (mPTP). It is proposed that its association with the mPTP is masking a binding site for inhibiting inorganic phosphate (Pi) and promotes the open probability of the mPTP leading to apoptosi...
Gene Name:
PPIF
Uniprot ID:
P30405
Molecular Weight:
22040.09 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. [PubMed:10592235 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Transcription factor binding
Specific Function:
Responsible for the deacetylation of lysine residues on the N-terminal part of the core histones (H2A, H2B, H3 and H4). Histone deacetylation gives a tag for epigenetic repression and plays an important role in transcriptional regulation, cell cycle progression and developmental events. Histone deacetylases act via the formation of large multiprotein complexes. Also involved in the deacetylatio...
Gene Name:
HDAC8
Uniprot ID:
Q9BY41
Molecular Weight:
41757.29 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. [PubMed:10592235 ]
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Drug created on September 15, 2010 15:29 / Updated on August 17, 2016 12:24