NAV

(6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE

Identification

Generic Name
(6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE
DrugBank Accession Number
DB07487
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 225.2008
Monoisotopic: 225.068055826
Chemical Formula
C11H14O3P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UThermolysinNot AvailableBacillus thermoproteolyticus
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 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.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzopyrans
Sub Class
1-benzopyrans
Direct Parent
1-benzopyrans
Alternative Parents
Alkyl aryl ethers / Benzenoids / Oxacyclic compounds / Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Hydrocarbon derivatives / Organic anions
Substituents
1-benzopyran / Alkyl aryl ether / Aromatic heteropolycyclic compound / Benzenoid / Ether / Hydrocarbon derivative / Organic anion / Organic oxide / Organic oxygen compound / Organooxygen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QTHZTDVLJRQOGF-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

References

General References
Not Available
PubChem Compound
5287837
PubChem Substance
99443958
PDBe Ligand
BR3
PDB Entries
1pe5

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 Solubility0.645 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
Polarizability22.84 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
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]-140.88663
predicted
DeepCCS 1.0 (2019)
[M+H]+143.2822
predicted
DeepCCS 1.0 (2019)
[M+Na]+149.58253
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Thermolysin
Kind
Protein
Organism
Bacillus thermoproteolyticus
Pharmacological action
Unknown
General Function
Metalloendopeptidase activity
Specific Function
Extracellular zinc metalloprotease.
Gene Name
npr
Uniprot ID
P00800
Uniprot Name
Thermolysin
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. [Article]

Drug created at September 15, 2010 21:22 / Updated at June 12, 2020 16:52