NAV

Dioxaphetyl butyrate

Identification

Generic Name
Dioxaphetyl butyrate
DrugBank Accession Number
DB01475
Background

Not Available

Type
Small Molecule
Groups
Experimental, Illicit
Structure
3D
Similar Structures
Weight
Average: 353.4547
Monoisotopic: 353.199093735
Chemical Formula
C22H27NO3
Synonyms
  • Dioxaphetyl butyrate
External IDs
  • IDS-ND-015
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Pharmacology

Indication

Not Available

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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
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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 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
PubChem Compound
48194
PubChem Substance
46507448
ChemSpider
43838
ChEBI
135489
ChEMBL
CHEMBL2106284
Wikipedia
Dioxaphetyl_butyrate

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 Solubility0.0154 mg/mLALOGPS
logP3.76ALOGPS
logP3.84Chemaxon
logS-4.4ALOGPS
pKa (Strongest Basic)6.88Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area38.77 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity103.26 m3·mol-1Chemaxon
Polarizability39.33 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9851
Blood Brain Barrier+0.9572
Caco-2 permeable+0.5675
P-glycoprotein substrateSubstrate0.7537
P-glycoprotein inhibitor IInhibitor0.7335
P-glycoprotein inhibitor IINon-inhibitor0.8949
Renal organic cation transporterInhibitor0.5056
CYP450 2C9 substrateNon-substrate0.852
CYP450 2D6 substrateNon-substrate0.7803
CYP450 3A4 substrateNon-substrate0.5705
CYP450 1A2 substrateInhibitor0.7604
CYP450 2C9 inhibitorInhibitor0.7003
CYP450 2D6 inhibitorInhibitor0.5131
CYP450 2C19 inhibitorInhibitor0.666
CYP450 3A4 inhibitorInhibitor0.7313
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6841
Ames testNon AMES toxic0.8582
CarcinogenicityNon-carcinogens0.8832
BiodegradationNot ready biodegradable0.9479
Rat acute toxicity2.8671 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6616
hERG inhibition (predictor II)Inhibitor0.5
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/MSsplash10-0udi-0019000000-af3a4f80af0a84185d44
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00e9-0179000000-eb4b54aaefa39cadd56f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-1963000000-b21a93dd57b76fd142b0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kuu-4896000000-cab7c3a1c497813ebba5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uyl-1932000000-586b825b275077e3c754
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxr-0980000000-8400b60caa4299d43356
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-191.4472079
predicted
DarkChem Lite v0.1.0
[M-H]-182.53825
predicted
DeepCCS 1.0 (2019)
[M+H]+191.0004079
predicted
DarkChem Lite v0.1.0
[M+H]+184.91458
predicted
DeepCCS 1.0 (2019)
[M+Na]+191.9005079
predicted
DarkChem Lite v0.1.0
[M+Na]+193.00374
predicted
DeepCCS 1.0 (2019)

Drug created at July 31, 2007 13:09 / Updated at February 21, 2021 18:51