N-Aminoethylmorpholine

Identification

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Name
N-Aminoethylmorpholine
Accession Number
DB03096  (EXPT01341)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
T92F2H779P
CAS number
Not Available
Weight
Average: 130.1882
Monoisotopic: 130.11061308
Chemical Formula
C6H14N2O
InChI Key
RWIVICVCHVMHMU-UHFFFAOYSA-N
InChI
InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2
IUPAC Name
2-(morpholin-4-yl)ethan-1-amine
SMILES
NCCN1CCOCC1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCathepsin DNot AvailableHumans
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
408285
PubChem Substance
46505454
ChemSpider
361265
ChEMBL
CHEMBL214205
HET
EMR

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 Solubility984.0 mg/mLALOGPS
logP-0.99ALOGPS
logP-0.83ChemAxon
logS0.88ALOGPS
pKa (Strongest Basic)9.37ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.49 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.01 m3·mol-1ChemAxon
Polarizability14.86 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9109
Blood Brain Barrier+0.9516
Caco-2 permeable+0.5072
P-glycoprotein substrateSubstrate0.6276
P-glycoprotein inhibitor INon-inhibitor0.927
P-glycoprotein inhibitor IINon-inhibitor0.9784
Renal organic cation transporterNon-inhibitor0.5694
CYP450 2C9 substrateNon-substrate0.9242
CYP450 2D6 substrateNon-substrate0.5573
CYP450 3A4 substrateNon-substrate0.8177
CYP450 1A2 substrateNon-inhibitor0.9184
CYP450 2C9 inhibitorNon-inhibitor0.9578
CYP450 2D6 inhibitorNon-inhibitor0.9328
CYP450 2C19 inhibitorNon-inhibitor0.8498
CYP450 3A4 inhibitorNon-inhibitor0.9771
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.977
Ames testNon AMES toxic0.7966
CarcinogenicityNon-carcinogens0.8887
BiodegradationNot ready biodegradable0.9699
Rat acute toxicity1.6054 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.6733
hERG inhibition (predictor II)Non-inhibitor0.8462
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 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 / Oxacyclic compounds / Dialkyl ethers / Azacyclic compounds / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
Morpholine / Tertiary amine / Tertiary aliphatic amine / Dialkyl ether / Ether / Oxacycle / Azacycle / Amine / Hydrocarbon derivative / Primary amine
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Aspartic-type endopeptidase activity
Specific Function
Acid protease active in intracellular protein breakdown. Involved in the pathogenesis of several diseases such as breast cancer and possibly Alzheimer disease.
Gene Name
CTSD
Uniprot ID
P07339
Uniprot Name
Cathepsin D
Molecular Weight
44551.845 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. 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 June 04, 2019 05:44