NAV

Codeine methylbromide

Identification

Generic Name
Codeine methylbromide
DrugBank Accession Number
DB01477
Background

Not Available

Type
Small Molecule
Groups
Experimental, Illicit
Structure
Similar Structures
Weight
Average: 394.303
Monoisotopic: 393.093956286
Chemical Formula
C19H24BrNO3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
25007U9T7H
CAS number
125-27-9
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[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]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

References

General References
Not Available
PubChem Compound
5362447
PubChem Substance
46506596
ChemSpider
4515039
Wikipedia
Codeine_methylbromide

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
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
Polarizability34.04 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
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-171.55717
predicted
DeepCCS 1.0 (2019)
[M+H]+173.95274
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.88733
predicted
DeepCCS 1.0 (2019)

Drug created at July 31, 2007 13:09 / Updated at June 12, 2020 16:51