Identification

Name
MF268
Accession Number
DB04021  (EXPT02157)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 270.4109
Monoisotopic: 270.230728214
Chemical Formula
C15H30N2O2
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][[email protected]]1(C)CN(CCCCCCCCNC=O)C[[email protected]@]([H])(C)O1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAcetylcholinesteraseNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5288799
PubChem Substance
46507638
ChemSpider
4450891
HET
MF2
PDB Entries
1oce

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.185 mg/mLALOGPS
logP2.88ALOGPS
logP2.13ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)16.36ChemAxon
pKa (Strongest Basic)8.36ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.57 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity78.72 m3·mol-1ChemAxon
Polarizability33.44 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.99
Blood Brain Barrier+0.9562
Caco-2 permeable+0.5384
P-glycoprotein substrateSubstrate0.6207
P-glycoprotein inhibitor INon-inhibitor0.6126
P-glycoprotein inhibitor IINon-inhibitor0.8117
Renal organic cation transporterNon-inhibitor0.7305
CYP450 2C9 substrateNon-substrate0.8894
CYP450 2D6 substrateNon-substrate0.6022
CYP450 3A4 substrateNon-substrate0.5213
CYP450 1A2 substrateNon-inhibitor0.94
CYP450 2C9 inhibitorNon-inhibitor0.937
CYP450 2D6 inhibitorNon-inhibitor0.8412
CYP450 2C19 inhibitorNon-inhibitor0.745
CYP450 3A4 inhibitorNon-inhibitor0.9575
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.975
Ames testNon AMES toxic0.7577
CarcinogenicityNon-carcinogens0.8669
BiodegradationNot ready biodegradable0.7289
Rat acute toxicity1.9645 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5789
hERG inhibition (predictor II)Non-inhibitor0.7896
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Morpholine / Amino acid or derivatives / Carboxamide group / Secondary carboxylic acid amide / Tertiary amine / Tertiary aliphatic amine / Carboxylic acid derivative / Dialkyl ether / Ether / Oxacycle
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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
  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]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:22