NAV

Alphamethadol

Identification

Generic Name
Alphamethadol
DrugBank Accession Number
DB01498
Background

Not Available

Type
Small Molecule
Groups
Experimental, Illicit
Structure
3D
Similar Structures
Weight
Average: 311.4611
Monoisotopic: 311.224914555
Chemical Formula
C21H29NO
Synonyms
  • Alphamethadol
External IDs
  • IDS-NA-010
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

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 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
PubChem Compound
62709
PubChem Substance
46507318
ChemSpider
56456
BindingDB
50223632
ChEMBL
CHEMBL159660
ZINC
ZINC000001587665
Wikipedia
Alphamethadol

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
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0128 mg/mLALOGPS
logP4.21ALOGPS
logP4.44Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)14.52Chemaxon
pKa (Strongest Basic)9.57Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area23.47 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity108.71 m3·mol-1Chemaxon
Polarizability36.9 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9965
Blood Brain Barrier+0.9484
Caco-2 permeable+0.7485
P-glycoprotein substrateSubstrate0.6612
P-glycoprotein inhibitor IInhibitor0.6386
P-glycoprotein inhibitor IINon-inhibitor0.9138
Renal organic cation transporterNon-inhibitor0.7115
CYP450 2C9 substrateNon-substrate0.778
CYP450 2D6 substrateNon-substrate0.6322
CYP450 3A4 substrateSubstrate0.6227
CYP450 1A2 substrateNon-inhibitor0.682
CYP450 2C9 inhibitorNon-inhibitor0.8373
CYP450 2D6 inhibitorInhibitor0.7488
CYP450 2C19 inhibitorNon-inhibitor0.8341
CYP450 3A4 inhibitorNon-inhibitor0.6452
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8226
Ames testNon AMES toxic0.869
CarcinogenicityNon-carcinogens0.5309
BiodegradationNot ready biodegradable0.9928
Rat acute toxicity3.0910 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9548
hERG inhibition (predictor II)Inhibitor0.8334
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-MSsplash10-0udi-5190000000-7f08c49ee2d61c216832
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-08fu-0093000000-6672771a2fb6d570b6f4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0098000000-7e45aa424f141651ba99
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-3091000000-f8017857aa6473a709b1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-2590000000-77f2926a63f4a82c4c9c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0096-9830000000-286f28b2a4a7f2064d2e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fr-1910000000-2d1a66752ae5bb2a3e95
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]-190.4960287
predicted
DarkChem Lite v0.1.0
[M-H]-178.90486
predicted
DeepCCS 1.0 (2019)
[M+H]+190.8450287
predicted
DarkChem Lite v0.1.0
[M+H]+181.26286
predicted
DeepCCS 1.0 (2019)
[M+Na]+190.4458287
predicted
DarkChem Lite v0.1.0
[M+Na]+188.13416
predicted
DeepCCS 1.0 (2019)

Drug created at July 31, 2007 13:09 / Updated at February 21, 2021 18:51