Allylprodine

Identification

Name
Allylprodine
Accession Number
DB01542
Type
Small Molecule
Groups
Experimental, Illicit
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
4343OEZ18O
CAS number
25384-17-2
Weight
Average: 287.3966
Monoisotopic: 287.188529049
Chemical Formula
C18H25NO2
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

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

Clinical Trials

Clinical Trials
Not Available

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
Polarizability32.99 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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Phenylpiperidine / Benzyloxycarbonyl / Aralkylamine / Monocyclic benzene moiety / Benzenoid / Amino acid or derivatives / Carboxylic acid ester / Tertiary amine / Tertiary aliphatic amine / Carboxylic acid derivative
show 12 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on July 31, 2007 07:10 / Updated on August 02, 2018 04:37