Acetyldihydrocodeine

Identification

Name
Acetyldihydrocodeine
Accession Number
DB01538
Type
Small Molecule
Groups
Experimental, Illicit
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
IDS-NA-002(SECT.-2)
Categories
UNII
SGY1T84P34
CAS number
3861-72-1
Weight
Average: 343.4168
Monoisotopic: 343.178358293
Chemical Formula
C20H25NO4
InChI Key
LGGDXXJAGWBUSL-BKRJIHRRSA-N
InChI
InChI=1S/C20H25NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6,13-14,16,19H,5,7-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1
IUPAC Name
(1S,5R,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-yl acetate
SMILES
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2OC(C)=O

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
5463874
PubChem Substance
46507175
ChemSpider
4576412
ChEBI
135453
ChEMBL
CHEMBL3092041
Wikipedia
Acetyldihydrocodeine
ATC Codes
R05DA12 — Acetyldihydrocodeine

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 Solubility0.134 mg/mLALOGPS
logP2.37ALOGPS
logP1.99ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)9.3ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area48 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity92.79 m3·mol-1ChemAxon
Polarizability36.79 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9873
Blood Brain Barrier+0.9934
Caco-2 permeable+0.8084
P-glycoprotein substrateSubstrate0.8083
P-glycoprotein inhibitor IInhibitor0.7673
P-glycoprotein inhibitor IINon-inhibitor0.8995
Renal organic cation transporterInhibitor0.538
CYP450 2C9 substrateNon-substrate0.8493
CYP450 2D6 substrateSubstrate0.7454
CYP450 3A4 substrateSubstrate0.8226
CYP450 1A2 substrateNon-inhibitor0.8663
CYP450 2C9 inhibitorNon-inhibitor0.9246
CYP450 2D6 inhibitorInhibitor0.6277
CYP450 2C19 inhibitorNon-inhibitor0.7842
CYP450 3A4 inhibitorNon-inhibitor0.7654
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8822
Ames testNon AMES toxic0.7272
CarcinogenicityNon-carcinogens0.931
BiodegradationNot ready biodegradable0.9557
Rat acute toxicity3.1145 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9275
hERG inhibition (predictor II)Non-inhibitor0.8593
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 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 morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic.
Kingdom
Organic compounds
Super Class
Alkaloids and derivatives
Class
Morphinans
Sub Class
Not Available
Direct Parent
Morphinans
Alternative Parents
Phenanthrenes and derivatives / Tetralins / Coumarans / Anisoles / Alkyl aryl ethers / Aralkylamines / Piperidines / Trialkylamines / Amino acids and derivatives / Carboxylic acid esters
show 7 more
Substituents
Morphinan / Phenanthrene / Tetralin / Coumaran / Anisole / Alkyl aryl ether / Aralkylamine / Piperidine / Benzenoid / Amino acid or derivatives
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on July 31, 2007 07:10 / Updated on November 02, 2018 05:02