N-Methylnaloxonium
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Identification
- Generic Name
- N-Methylnaloxonium
- DrugBank Accession Number
- DB04509
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 342.4089
Monoisotopic: 342.170533261 - Chemical Formula
- C20H24NO4
- Synonyms
- Not Available
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 phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenanthrenes and derivatives
- Sub Class
- Not Available
- Direct Parent
- Phenanthrenes and derivatives
- Alternative Parents
- Isoquinolones and derivatives / Tetralins / Coumarans / 1-hydroxy-2-unsubstituted benzenoids / Alkyl aryl ethers / Aralkylamines / Piperidines / Tetraalkylammonium salts / Tertiary alcohols / 1,2-aminoalcohols show 9 more
- Substituents
- 1,2-aminoalcohol / 1-hydroxy-2-unsubstituted benzenoid / Alcohol / Alkyl aryl ether / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Carbonyl group / Coumaran show 21 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PCSQOABIHJXZMR-YNUHATHGSA-O
- InChI
- InChI=1S/C20H23NO4/c1-3-9-21(2)10-8-19-16-12-4-5-13(22)17(16)25-18(19)14(23)6-7-20(19,24)15(21)11-12/h3-5,15,18,24H,1,6-11H2,2H3/p+1/t15-,18+,19+,20-,21-/m1/s1
- IUPAC Name
- (1S,4S,5R,13R,17S)-10,17-dihydroxy-4-methyl-14-oxo-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-4-ium
- SMILES
- C[N@@+]1(CC=C)CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@]2(O)CCC4=O)=C35
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6323452
- PubChem Substance
- 46508658
- ChemSpider
- 4883425
- ZINC
- ZINC000247655549
- PDBe Ligand
- NLX
- PDB Entries
- 1mx9
Clinical Trials
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
Property Value Source Water Solubility 0.0208 mg/mL ALOGPS logP 0.81 ALOGPS logP -2.5 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 9.9 Chemaxon pKa (Strongest Basic) -3.9 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.76 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 104.64 m3·mol-1 Chemaxon Polarizability 36.18 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8375 Blood Brain Barrier + 0.9488 Caco-2 permeable + 0.7549 P-glycoprotein substrate Substrate 0.9337 P-glycoprotein inhibitor I Non-inhibitor 0.9516 P-glycoprotein inhibitor II Non-inhibitor 0.9157 Renal organic cation transporter Non-inhibitor 0.5174 CYP450 2C9 substrate Non-substrate 0.8115 CYP450 2D6 substrate Substrate 0.5747 CYP450 3A4 substrate Substrate 0.7117 CYP450 1A2 substrate Non-inhibitor 0.9535 CYP450 2C9 inhibitor Non-inhibitor 0.9262 CYP450 2D6 inhibitor Non-inhibitor 0.7604 CYP450 2C19 inhibitor Non-inhibitor 0.8099 CYP450 3A4 inhibitor Non-inhibitor 0.9633 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9815 Ames test Non AMES toxic 0.6798 Carcinogenicity Non-carcinogens 0.9541 Biodegradation Not ready biodegradable 0.9717 Rat acute toxicity 2.9357 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7755 hERG inhibition (predictor II) Non-inhibitor 0.9198
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0bvl-9024000000-c78725fccc7d8959cba4 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]- 186.32271 predictedDeepCCS 1.0 (2019) [M+H]+ 188.68071 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.69661 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52