Identification
- Generic Name
- MF268
- DrugBank Accession Number
- DB04021
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for MF268 (DB04021)
- Weight
- Average: 270.4109
Monoisotopic: 270.230728214 - Chemical Formula
- C15H30N2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAcetylcholinesterase Not Available Humans - 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.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 morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Oxazinanes
- Sub Class
- Morpholines
- Direct Parent
- Morpholines
- Alternative Parents
- Trialkylamines / Secondary carboxylic acid amides / Amino acids and derivatives / Oxacyclic compounds / Dialkyl ethers / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic heteromonocyclic compound / Amine / Amino acid or derivatives / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Dialkyl ether / Ether / Hydrocarbon derivative
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UXVBAZRPAJEAHR-GASCZTMLSA-N
- InChI
- InChI=1S/C15H30N2O2/c1-14-11-17(12-15(2)19-14)10-8-6-4-3-5-7-9-16-13-18/h13-15H,3-12H2,1-2H3,(H,16,18)/t14-,15+
- IUPAC Name
- N-{8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]octyl}formamide
- SMILES
- [H][C@]1(C)CN(CCCCCCCCNC=O)C[C@@]([H])(C)O1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288799
- PubChem Substance
- 46507638
- ChemSpider
- 4450891
- ZINC
- ZINC000012504100
- PDBe Ligand
- MF2
- PDB Entries
- 1oce
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 0.185 mg/mL ALOGPS logP 2.88 ALOGPS logP 2.13 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 16.36 Chemaxon pKa (Strongest Basic) 8.36 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 41.57 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 78.72 m3·mol-1 Chemaxon Polarizability 33.44 Å3 Chemaxon Number of Rings 1 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 + 0.99 Blood Brain Barrier + 0.9562 Caco-2 permeable + 0.5384 P-glycoprotein substrate Substrate 0.6207 P-glycoprotein inhibitor I Non-inhibitor 0.6126 P-glycoprotein inhibitor II Non-inhibitor 0.8117 Renal organic cation transporter Non-inhibitor 0.7305 CYP450 2C9 substrate Non-substrate 0.8894 CYP450 2D6 substrate Non-substrate 0.6022 CYP450 3A4 substrate Non-substrate 0.5213 CYP450 1A2 substrate Non-inhibitor 0.94 CYP450 2C9 inhibitor Non-inhibitor 0.937 CYP450 2D6 inhibitor Non-inhibitor 0.8412 CYP450 2C19 inhibitor Non-inhibitor 0.745 CYP450 3A4 inhibitor Non-inhibitor 0.9575 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.975 Ames test Non AMES toxic 0.7577 Carcinogenicity Non-carcinogens 0.8669 Biodegradation Not ready biodegradable 0.7289 Rat acute toxicity 1.9645 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5789 hERG inhibition (predictor II) Non-inhibitor 0.7896
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine hydrolase activity
- Specific Function
- Terminates signal transduction at the neuromuscular junction by rapid hydrolysis of the acetylcholine released into the synaptic cleft. Role in neuronal apoptosis.
- Gene Name
- ACHE
- Uniprot ID
- P22303
- Uniprot Name
- Acetylcholinesterase
- Molecular Weight
- 67795.525 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52