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Droxypropine

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

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Identification

Generic Name
Droxypropine
DrugBank Accession Number
DB13436
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 305.418
Monoisotopic: 305.199093733
Chemical Formula
C18H27NO3
Synonyms
  • Droxypropine
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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

ATC Codes
R05DB17 — Droxypropine
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Piperidines
Sub Class
Phenylpiperidines
Direct Parent
Phenylpiperidines
Alternative Parents
Aralkylamines / Gamma-amino ketones / Benzene and substituted derivatives / Trialkylamines / Dialkyl ethers / Azacyclic compounds / Primary alcohols / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Alcohol / Amine / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonyl group / Dialkyl ether / Ether / Gamma-aminoketone
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
94J1SMK20X
CAS number
15599-26-5
InChI Key
FVYYUBRKVVOOAV-UHFFFAOYSA-N
InChI
InChI=1S/C18H27NO3/c1-2-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3
IUPAC Name
1-{1-[2-(2-hydroxyethoxy)ethyl]-4-phenylpiperidin-4-yl}propan-1-one
SMILES
CCC(=O)C1(CCN(CCOCCO)CC1)C1=CC=CC=C1

References

General References
Not Available
ChemSpider
181001
ChEBI
135979
ChEMBL
CHEMBL2105053
Wikipedia
Droxypropine

Clinical Trials

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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.567 mg/mLALOGPS
logP2.25ALOGPS
logP2.25Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)15.12Chemaxon
pKa (Strongest Basic)8.06Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area49.77 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity88.48 m3·mol-1Chemaxon
Polarizability35.15 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-052b-7390000000-6c3c99c0b33fa659b100
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0059000000-269d3b89fab2e17b527f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-0094000000-d105bde4b2c57adb30f8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05gr-0091000000-ae79f16977a02bc78f87
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-2294000000-95a57d7b7492bb6374c9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00fs-2940000000-dff9f380146ce2d45049
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-06ri-1920000000-4f5debbe0901a2497ce5
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]-181.980476
predicted
DarkChem Lite v0.1.0
[M-H]-172.85179
predicted
DeepCCS 1.0 (2019)
[M+H]+181.651476
predicted
DarkChem Lite v0.1.0
[M+H]+175.20978
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.938476
predicted
DarkChem Lite v0.1.0
[M+Na]+181.30292
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:42 / Updated at February 21, 2021 18:54