(2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol
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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
- Weight
- Average: 265.348
Monoisotopic: 265.167793607 - Chemical Formula
- C15H23NO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-secretase 1 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. 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 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 show 2 more
- 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
- External Links
- PDB Entries
- 2of0
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 6.75 mg/mL ALOGPS logP 1.3 ALOGPS logP 2.01 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 14.08 Chemaxon pKa (Strongest Basic) 6.66 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 41.93 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 75.66 m3·mol-1 Chemaxon Polarizability 30.47 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 + 0.854 Blood Brain Barrier + 0.951 Caco-2 permeable + 0.6157 P-glycoprotein substrate Substrate 0.7726 P-glycoprotein inhibitor I Inhibitor 0.8899 P-glycoprotein inhibitor II Inhibitor 0.8614 Renal organic cation transporter Inhibitor 0.5471 CYP450 2C9 substrate Non-substrate 0.8001 CYP450 2D6 substrate Non-substrate 0.7144 CYP450 3A4 substrate Substrate 0.594 CYP450 1A2 substrate Non-inhibitor 0.8314 CYP450 2C9 inhibitor Non-inhibitor 0.894 CYP450 2D6 inhibitor Non-inhibitor 0.5166 CYP450 2C19 inhibitor Non-inhibitor 0.6517 CYP450 3A4 inhibitor Non-inhibitor 0.8282 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8169 Ames test Non AMES toxic 0.814 Carcinogenicity Non-carcinogens 0.9154 Biodegradation Not ready biodegradable 0.9789 Rat acute toxicity 2.5439 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.6738 hERG inhibition (predictor II) Inhibitor 0.7169
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-4920000000-b50f089bdc93210f665c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0390000000-ed59d2451e90cca19b18 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0229-0910000000-6590ca4cc59f753a4029 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-6920000000-c5b1efe13198644b9c66 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0uxu-0940000000-966a741b7a6d5e85a618 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0nml-3910000000-f834c8d8429d15b6a2c5 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-07if-9760000000-5dcec8f6fecb4df12077 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]- 159.91385 predictedDeepCCS 1.0 (2019) [M+H]+ 162.3098 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.22232 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-secretase 1
- 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
- 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