Identification
- Generic Name
- Dioxaphetyl butyrate
- DrugBank Accession Number
- DB01475
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental, Illicit
- Structure
Structure for Dioxaphetyl butyrate (DB01475)
- Weight
- Average: 353.4547
Monoisotopic: 353.199093735 - Chemical Formula
- C22H27NO3
- Synonyms
- Dioxaphetyl butyrate
- External IDs
- IDS-ND-015
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
- Not Available
- 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 diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylmethanes
- Direct Parent
- Diphenylmethanes
- Alternative Parents
- Fatty acid esters / Aralkylamines / Morpholines / Trialkylamines / Carboxylic acid esters / Amino acids and derivatives / Oxacyclic compounds / Monocarboxylic acids and derivatives / Dialkyl ethers / Azacyclic compounds show 4 more
- Substituents
- Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Dialkyl ether / Diphenylmethane show 17 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- G751H98FY4
- CAS number
- 467-86-7
- InChI Key
- LQGIXNQCOXNCRP-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H27NO3/c1-2-26-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3
- IUPAC Name
- ethyl 4-(morpholin-4-yl)-2,2-diphenylbutanoate
- SMILES
- CCOC(=O)C(CCN1CCOCC1)(C1=CC=CC=C1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 48194
- PubChem Substance
- 46507448
- ChemSpider
- 43838
- ChEBI
- 135489
- ChEMBL
- CHEMBL2106284
- Wikipedia
- Dioxaphetyl_butyrate
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 0.0154 mg/mL ALOGPS logP 3.76 ALOGPS logP 3.84 Chemaxon logS -4.4 ALOGPS pKa (Strongest Basic) 6.88 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 38.77 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 103.26 m3·mol-1 Chemaxon Polarizability 39.33 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9851 Blood Brain Barrier + 0.9572 Caco-2 permeable + 0.5675 P-glycoprotein substrate Substrate 0.7537 P-glycoprotein inhibitor I Inhibitor 0.7335 P-glycoprotein inhibitor II Non-inhibitor 0.8949 Renal organic cation transporter Inhibitor 0.5056 CYP450 2C9 substrate Non-substrate 0.852 CYP450 2D6 substrate Non-substrate 0.7803 CYP450 3A4 substrate Non-substrate 0.5705 CYP450 1A2 substrate Inhibitor 0.7604 CYP450 2C9 inhibitor Inhibitor 0.7003 CYP450 2D6 inhibitor Inhibitor 0.5131 CYP450 2C19 inhibitor Inhibitor 0.666 CYP450 3A4 inhibitor Inhibitor 0.7313 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6841 Ames test Non AMES toxic 0.8582 Carcinogenicity Non-carcinogens 0.8832 Biodegradation Not ready biodegradable 0.9479 Rat acute toxicity 2.8671 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6616 hERG inhibition (predictor II) Inhibitor 0.5
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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
Drug created at July 31, 2007 13:09 / Updated at February 21, 2021 18:51