Alphamethadol
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Identification
- Generic Name
- Alphamethadol
- DrugBank Accession Number
- DB01498
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental, Illicit
- Structure
- Weight
- Average: 311.4611
Monoisotopic: 311.224914555 - Chemical Formula
- C21H29NO
- Synonyms
- Alphamethadol
- External IDs
- IDS-NA-010
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 diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylmethanes
- Direct Parent
- Diphenylmethanes
- Alternative Parents
- Aralkylamines / Trialkylamines / Secondary alcohols / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Alcohol / Amine / Aralkylamine / Aromatic homomonocyclic compound / Diphenylmethane / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound / Organooxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- XBD99QNI42
- CAS number
- 17199-54-1
- InChI Key
- QIRAYNIFEOXSPW-YLJYHZDGSA-N
- InChI
- InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3/t17-,20-/m1/s1
- IUPAC Name
- (3R,6R)-6-(dimethylamino)-4,4-diphenylheptan-3-ol
- SMILES
- CC[C@@H](O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 62709
- PubChem Substance
- 46507318
- ChemSpider
- 56456
- BindingDB
- 50223632
- ChEMBL
- CHEMBL159660
- ZINC
- ZINC000001587665
- Wikipedia
- Alphamethadol
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 0.0128 mg/mL ALOGPS logP 4.21 ALOGPS logP 4.44 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 14.52 Chemaxon pKa (Strongest Basic) 9.57 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 23.47 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 108.71 m3·mol-1 Chemaxon Polarizability 36.9 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 + 0.9965 Blood Brain Barrier + 0.9484 Caco-2 permeable + 0.7485 P-glycoprotein substrate Substrate 0.6612 P-glycoprotein inhibitor I Inhibitor 0.6386 P-glycoprotein inhibitor II Non-inhibitor 0.9138 Renal organic cation transporter Non-inhibitor 0.7115 CYP450 2C9 substrate Non-substrate 0.778 CYP450 2D6 substrate Non-substrate 0.6322 CYP450 3A4 substrate Substrate 0.6227 CYP450 1A2 substrate Non-inhibitor 0.682 CYP450 2C9 inhibitor Non-inhibitor 0.8373 CYP450 2D6 inhibitor Inhibitor 0.7488 CYP450 2C19 inhibitor Non-inhibitor 0.8341 CYP450 3A4 inhibitor Non-inhibitor 0.6452 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8226 Ames test Non AMES toxic 0.869 Carcinogenicity Non-carcinogens 0.5309 Biodegradation Not ready biodegradable 0.9928 Rat acute toxicity 3.0910 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9548 hERG inhibition (predictor II) Inhibitor 0.8334
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0udi-5190000000-7f08c49ee2d61c216832 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-08fu-0093000000-6672771a2fb6d570b6f4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0098000000-7e45aa424f141651ba99 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-3091000000-f8017857aa6473a709b1 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-2590000000-77f2926a63f4a82c4c9c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0096-9830000000-286f28b2a4a7f2064d2e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00fr-1910000000-2d1a66752ae5bb2a3e95 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]- 190.4960287 predictedDarkChem Lite v0.1.0 [M-H]- 178.90486 predictedDeepCCS 1.0 (2019) [M+H]+ 190.8450287 predictedDarkChem Lite v0.1.0 [M+H]+ 181.26286 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.4458287 predictedDarkChem Lite v0.1.0 [M+Na]+ 188.13416 predictedDeepCCS 1.0 (2019)
Drug created at July 31, 2007 13:09 / Updated at February 21, 2021 18:51