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Identification
Name(6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE
Accession NumberDB07487
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: 225.2008
Monoisotopic: 225.068055826
Chemical FormulaC11H14O3P
InChI KeyQTHZTDVLJRQOGF-JTQLQIEISA-M
InChI
InChI=1S/C11H15O3P/c1-8-2-5-11-9(6-8)3-4-10(14-11)7-15(12)13/h2,5-6,10,15H,3-4,7H2,1H3,(H,12,13)/p-1/t10-/m0/s1
IUPAC Name
{[(2S)-6-methyl-3,4-dihydro-2H-1-benzopyran-2-yl]methyl}phosphinate
SMILES
[H][C@@]1(C[P@@]([H])([O-])=O)CCC2=CC(C)=CC=C2O1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
ThermolysinProteinunknownNot AvailableBacillus thermoproteolyticusP00800 details
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
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8368
Blood Brain Barrier+0.9818
Caco-2 permeable+0.5468
P-glycoprotein substrateNon-substrate0.5319
P-glycoprotein inhibitor INon-inhibitor0.8018
P-glycoprotein inhibitor IINon-inhibitor0.95
Renal organic cation transporterNon-inhibitor0.7723
CYP450 2C9 substrateNon-substrate0.7053
CYP450 2D6 substrateNon-substrate0.7786
CYP450 3A4 substrateNon-substrate0.508
CYP450 1A2 substrateInhibitor0.5455
CYP450 2C9 inhibitorNon-inhibitor0.6759
CYP450 2D6 inhibitorNon-inhibitor0.8104
CYP450 2C19 inhibitorNon-inhibitor0.5369
CYP450 3A4 inhibitorNon-inhibitor0.7717
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5105
Ames testNon AMES toxic0.5375
CarcinogenicityNon-carcinogens0.8294
BiodegradationNot ready biodegradable0.5891
Rat acute toxicity2.5457 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.6859
hERG inhibition (predictor II)Non-inhibitor0.5458
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 Solubility0.645 mg/mLALOGPS
logP1.9ALOGPS
logP1.6ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)2.19ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area49.36 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity57.51 m3·mol-1ChemAxon
Polarizability22.81 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct Parent1-benzopyrans
Alternative Parents
Substituents
  • 1-benzopyran
  • Alkyl aryl ether
  • Benzenoid
  • Oxacycle
  • Ether
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organooxygen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Bacillus thermoproteolyticus
Pharmacological action
unknown
General Function:
Metalloendopeptidase activity
Specific Function:
Extracellular zinc metalloprotease.
Gene Name:
npr
Uniprot ID:
P00800
Molecular Weight:
60103.515 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 15:22 / Updated on August 17, 2016 12:24