Allylprodine
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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
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!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 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
- External Links
- PubChem Compound
- 32938
- PubChem Substance
- 46505931
- ChemSpider
- 30495
- ChEMBL
- CHEMBL2103995
- Wikipedia
- Allylprodine
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source logP 2.97 BIOBYTE (1995) - Predicted Properties
Property Value Source Water Solubility 0.0462 mg/mL ALOGPS logP 3.82 ALOGPS logP 3.36 Chemaxon logS -3.8 ALOGPS pKa (Strongest Basic) 9.19 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 29.54 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 85.66 m3·mol-1 Chemaxon Polarizability 33.01 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9938 Blood Brain Barrier + 0.9804 Caco-2 permeable + 0.7144 P-glycoprotein substrate Substrate 0.8024 P-glycoprotein inhibitor I Inhibitor 0.931 P-glycoprotein inhibitor II Inhibitor 0.6202 Renal organic cation transporter Inhibitor 0.6643 CYP450 2C9 substrate Non-substrate 0.8565 CYP450 2D6 substrate Non-substrate 0.588 CYP450 3A4 substrate Substrate 0.6836 CYP450 1A2 substrate Non-inhibitor 0.7795 CYP450 2C9 inhibitor Non-inhibitor 0.8674 CYP450 2D6 inhibitor Inhibitor 0.5623 CYP450 2C19 inhibitor Non-inhibitor 0.855 CYP450 3A4 inhibitor Inhibitor 0.5731 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7897 Ames test Non AMES toxic 0.8512 Carcinogenicity Non-carcinogens 0.8336 Biodegradation Not ready biodegradable 0.9843 Rat acute toxicity 2.8065 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5677 hERG inhibition (predictor II) Inhibitor 0.5233
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03di-3190000000-9c17c1a29b493cf3e934 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03ei-0090000000-eaf15c270a369a269dfe Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-1090000000-128f156ced9af69df188 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01wr-0490000000-e31899230f5c0ae5f9d9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-1090000000-8b101fe76601ca7ef5c8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0910000000-fc3dbc731bdeee699af5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05ac-2970000000-5ce48c3a0b505946a453 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 164.68068 predictedDeepCCS 1.0 (2019) [M+H]+ 167.03868 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.13182 predictedDeepCCS 1.0 (2019)
Drug created at July 31, 2007 13:10 / Updated at February 21, 2021 18:51