Allylprodine

Identification

Generic Name
Allylprodine
DrugBank Accession Number
DB01542
Background

Not Available

Type
Small Molecule
Groups
Experimental, Illicit
Structure
Weight
Average: 287.3966
Monoisotopic: 287.188529049
Chemical Formula
C18H25NO2
Synonyms
  • Allylprodine

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 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
Benzyloxycarbonyls / Aralkylamines / Trialkylamines / Carboxylic acid esters / Amino acids and derivatives / Monocarboxylic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Benzyloxycarbonyl / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester
show 12 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
4343OEZ18O
CAS number
25384-17-2
InChI Key
KGYFOSCXVAXULR-UHFFFAOYSA-N
InChI
InChI=1S/C18H25NO2/c1-4-9-16-14-19(3)13-12-18(16,21-17(20)5-2)15-10-7-6-8-11-15/h4,6-8,10-11,16H,1,5,9,12-14H2,2-3H3
IUPAC Name
1-methyl-4-phenyl-3-(prop-2-en-1-yl)piperidin-4-yl propanoate
SMILES
CCC(=O)OC1(CCN(C)CC1CC=C)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
32938
PubChem Substance
46505931
ChemSpider
30495
ChEMBL
CHEMBL2103995
Wikipedia
Allylprodine

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
PropertyValueSource
logP2.97BIOBYTE (1995)
Predicted Properties
PropertyValueSource
Water Solubility0.0462 mg/mLALOGPS
logP3.82ALOGPS
logP3.36Chemaxon
logS-3.8ALOGPS
pKa (Strongest Basic)9.19Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area29.54 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity85.66 m3·mol-1Chemaxon
Polarizability33.01 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9938
Blood Brain Barrier+0.9804
Caco-2 permeable+0.7144
P-glycoprotein substrateSubstrate0.8024
P-glycoprotein inhibitor IInhibitor0.931
P-glycoprotein inhibitor IIInhibitor0.6202
Renal organic cation transporterInhibitor0.6643
CYP450 2C9 substrateNon-substrate0.8565
CYP450 2D6 substrateNon-substrate0.588
CYP450 3A4 substrateSubstrate0.6836
CYP450 1A2 substrateNon-inhibitor0.7795
CYP450 2C9 inhibitorNon-inhibitor0.8674
CYP450 2D6 inhibitorInhibitor0.5623
CYP450 2C19 inhibitorNon-inhibitor0.855
CYP450 3A4 inhibitorInhibitor0.5731
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7897
Ames testNon AMES toxic0.8512
CarcinogenicityNon-carcinogens0.8336
BiodegradationNot ready biodegradable0.9843
Rat acute toxicity2.8065 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5677
hERG inhibition (predictor II)Inhibitor0.5233
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-MSsplash10-03di-3190000000-9c17c1a29b493cf3e934
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03ei-0090000000-eaf15c270a369a269dfe
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-1090000000-128f156ced9af69df188
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01wr-0490000000-e31899230f5c0ae5f9d9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-1090000000-8b101fe76601ca7ef5c8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0910000000-fc3dbc731bdeee699af5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05ac-2970000000-5ce48c3a0b505946a453
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]-164.68068
predicted
DeepCCS 1.0 (2019)
[M+H]+167.03868
predicted
DeepCCS 1.0 (2019)
[M+Na]+173.13182
predicted
DeepCCS 1.0 (2019)

Drug created at July 31, 2007 13:10 / Updated at February 21, 2021 18:51