Alphamethadol

Identification

Name
Alphamethadol
Accession Number
DB01498
Type
Small Molecule
Groups
Experimental, Illicit
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
IDS-NA-010
Categories
Not Available
UNII
XBD99QNI42
CAS number
17199-54-1
Weight
Average: 311.4611
Monoisotopic: 311.224914555
Chemical Formula
C21H29NO
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

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
62709
PubChem Substance
46507318
ChemSpider
56456
ChEMBL
CHEMBL159660
Wikipedia
Alphamethadol

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
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
Polarizability36.88 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-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 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
Diphenylmethane / Aralkylamine / Tertiary aliphatic amine / Tertiary amine / Secondary alcohol / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Hydrocarbon derivative / Organooxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Drug created on July 31, 2007 07:09 / Updated on November 02, 2018 05:02