Identification

Generic Name
(2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol
DrugBank Accession Number
DB07573
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 265.348
Monoisotopic: 265.167793607
Chemical Formula
C15H23NO3
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBeta-secretase 1Not 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

Adverse Effects
Adverseeffects
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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 phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenol ethers
Sub Class
Not Available
Direct Parent
Phenol ethers
Alternative Parents
p-Xylenes / Phenoxy compounds / Alkyl aryl ethers / Morpholines / Trialkylamines / Secondary alcohols / 1,2-aminoalcohols / Oxacyclic compounds / Dialkyl ethers / Azacyclic compounds
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Substituents
1,2-aminoalcohol / Alcohol / Alkyl aryl ether / Amine / Aromatic heteromonocyclic compound / Azacycle / Dialkyl ether / Ether / Hydrocarbon derivative / Monocyclic benzene moiety
show 16 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
morpholines (CHEBI:41617)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
HVMGGHDPXHODHE-AWEZNQCLSA-N
InChI
InChI=1S/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/t14-/m0/s1
IUPAC Name
(2S)-1-(2,5-dimethylphenoxy)-3-(morpholin-4-yl)propan-2-ol
SMILES
[H][C@@](O)(COC1=C(C)C=CC(C)=C1)CN1CCOCC1

References

General References
Not Available
PubChem Compound
831616
PubChem Substance
99444044
ChemSpider
726265
BindingDB
15789
ChEBI
41617
ZINC
ZINC000019790773
PDBe Ligand
CMZ
PDB Entries
2of0

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 Solubility6.75 mg/mLALOGPS
logP1.3ALOGPS
logP2.01ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)14.08ChemAxon
pKa (Strongest Basic)6.66ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.93 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity75.66 m3·mol-1ChemAxon
Polarizability29.76 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.854
Blood Brain Barrier+0.951
Caco-2 permeable+0.6157
P-glycoprotein substrateSubstrate0.7726
P-glycoprotein inhibitor IInhibitor0.8899
P-glycoprotein inhibitor IIInhibitor0.8614
Renal organic cation transporterInhibitor0.5471
CYP450 2C9 substrateNon-substrate0.8001
CYP450 2D6 substrateNon-substrate0.7144
CYP450 3A4 substrateSubstrate0.594
CYP450 1A2 substrateNon-inhibitor0.8314
CYP450 2C9 inhibitorNon-inhibitor0.894
CYP450 2D6 inhibitorNon-inhibitor0.5166
CYP450 2C19 inhibitorNon-inhibitor0.6517
CYP450 3A4 inhibitorNon-inhibitor0.8282
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8169
Ames testNon AMES toxic0.814
CarcinogenicityNon-carcinogens0.9154
BiodegradationNot ready biodegradable0.9789
Rat acute toxicity2.5439 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.6738
hERG inhibition (predictor II)Inhibitor0.7169
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

Targets

Drugtargets2
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Peptidase activity
Specific Function
Responsible for the proteolytic processing of the amyloid precursor protein (APP). Cleaves at the N-terminus of the A-beta peptide sequence, between residues 671 and 672 of APP, leads to the genera...
Gene Name
BACE1
Uniprot ID
P56817
Uniprot Name
Beta-secretase 1
Molecular Weight
55710.28 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 21:23 / Updated at June 12, 2020 16:52