(6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE
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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
- Weight
- Average: 225.2008
Monoisotopic: 225.068055826 - Chemical Formula
- C11H14O3P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThermolysin Not Available Bacillus 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
- 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 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
- External Links
- PDB Entries
- 1pe5
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 0.645 mg/mL ALOGPS logP 1.9 ALOGPS logP 1.6 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 2.19 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 49.36 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 57.51 m3·mol-1 Chemaxon Polarizability 22.84 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8368 Blood Brain Barrier + 0.9818 Caco-2 permeable + 0.5468 P-glycoprotein substrate Non-substrate 0.5319 P-glycoprotein inhibitor I Non-inhibitor 0.8018 P-glycoprotein inhibitor II Non-inhibitor 0.95 Renal organic cation transporter Non-inhibitor 0.7723 CYP450 2C9 substrate Non-substrate 0.7053 CYP450 2D6 substrate Non-substrate 0.7786 CYP450 3A4 substrate Non-substrate 0.508 CYP450 1A2 substrate Inhibitor 0.5455 CYP450 2C9 inhibitor Non-inhibitor 0.6759 CYP450 2D6 inhibitor Non-inhibitor 0.8104 CYP450 2C19 inhibitor Non-inhibitor 0.5369 CYP450 3A4 inhibitor Non-inhibitor 0.7717 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5105 Ames test Non AMES toxic 0.5375 Carcinogenicity Non-carcinogens 0.8294 Biodegradation Not ready biodegradable 0.5891 Rat acute toxicity 2.5457 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.6859 hERG inhibition (predictor II) Non-inhibitor 0.5458
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 140.88663 predictedDeepCCS 1.0 (2019) [M+H]+ 143.2822 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.58253 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThermolysin
- 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
- 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