Codeine methylbromide

Identification

Name
Codeine methylbromide
Accession Number
DB01477
Type
Small Molecule
Groups
Experimental, Illicit
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
25007U9T7H
CAS number
125-27-9
Weight
Average: 394.303
Monoisotopic: 393.093956286
Chemical Formula
C19H24BrNO3
InChI Key
KIKLDWULAZATJG-YZZSNFJZSA-M
InChI
InChI=1S/C19H24NO3.BrH/c1-20(2)9-8-19-12-5-6-14(21)18(19)23-17-15(22-3)7-4-11(16(17)19)10-13(12)20;/h4-7,12-14,18,21H,8-10H2,1-3H3;1H/q+1;/p-1/t12-,13+,14-,18-,19-;/m0./s1
IUPAC Name
(1S,5R,13R,14S,17R)-14-hydroxy-10-methoxy-4,4-dimethyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-4-ium bromide
SMILES
[Br-].[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CC[N+](C)(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O

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
5362447
PubChem Substance
46506596
ChemSpider
4515039
Wikipedia
Codeine_methylbromide

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
PropertyValueSource
melting point (°C)260 °CPhysProp
water solubility2.6E+005 mg/LMERCK INDEX (1996); approx.
Predicted Properties
PropertyValueSource
Water Solubility0.000959 mg/mLALOGPS
logP-1.9ALOGPS
logP-2.8ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)13.78ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity100.52 m3·mol-1ChemAxon
Polarizability34.03 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7815
Blood Brain Barrier+0.9902
Caco-2 permeable+0.7046
P-glycoprotein substrateSubstrate0.849
P-glycoprotein inhibitor INon-inhibitor0.7183
P-glycoprotein inhibitor IINon-inhibitor0.6599
Renal organic cation transporterInhibitor0.5503
CYP450 2C9 substrateNon-substrate0.7503
CYP450 2D6 substrateSubstrate0.6635
CYP450 3A4 substrateSubstrate0.7904
CYP450 1A2 substrateNon-inhibitor0.7259
CYP450 2C9 inhibitorNon-inhibitor0.8335
CYP450 2D6 inhibitorInhibitor0.5098
CYP450 2C19 inhibitorNon-inhibitor0.7548
CYP450 3A4 inhibitorNon-inhibitor0.8922
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8101
Ames testNon AMES toxic0.8456
CarcinogenicityNon-carcinogens0.9022
BiodegradationNot ready biodegradable0.9782
Rat acute toxicity2.7475 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8959
hERG inhibition (predictor II)Non-inhibitor0.8204
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

Classification
Not classified

Drug created on July 31, 2007 07:09 / Updated on November 02, 2018 05:01