Codeine-N-oxide

Identification

Generic Name: Codeine-N-oxide
DrugBank Accession Number: DB01568
Background: Not Available
Type: Small Molecule
Groups: Experimental, Illicit
Structure: 3D
MOL SDF 3D-SDF PDB SMILES InChI

Similar Structures
Structure for Codeine-N-oxide (DB01568)
Synonyms: Not Available

Pharmacology

Indication: Not Available
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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
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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

Chemical Identifiers

UNII: Z32OFX7V17
CAS number: 3688-65-1
InChI Key: BDLSDHWCOJPHIE-KFUGMXNISA-N
InChI: InChI=1S/C18H21NO4/c1-19(21)8-7-18-11-4-5-13(20)17(18)23-16-14(22-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-,19-/m0/s1
IUPAC Name: (1S,4S,5R,13R,14S,17R)-14-hydroxy-10-methoxy-4-methyl-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-4-olate
SMILES: [H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CC[N@+](C)([O-])[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O

References

General References

Not Available

External Links

PubChem Compound: 5359929
PubChem Substance: 46504794
ChemSpider: 4514400
ZINC: ZINC000247915557
Wikipedia: Codeine-N-oxide

Clinical Trials

Clinical Trials

Phase	Status	Purpose	Conditions	Count

Pharmacoeconomics

Manufacturers: Not Available
Packagers: Not Available
Dosage Forms: Not Available
Prices: Not Available
Patents: Not Available

Properties

State

Solid

Experimental Properties

Property	Value	Source
melting point (°C)	231.5 °C	PhysProp

Predicted Properties

Property	Value	Source
Water Solubility	0.138 mg/mL	ALOGPS
logP	-0.48	ALOGPS
logP	0.22	Chemaxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	13.78	Chemaxon
pKa (Strongest Basic)	3.94	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	61.75 Å²	Chemaxon
Rotatable Bond Count	1	Chemaxon
Refractivity	86.65 m³·mol^-1	Chemaxon
Polarizability	32.6 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	+	0.6433
Blood Brain Barrier	+	0.9939
Caco-2 permeable	+	0.6034
P-glycoprotein substrate	Substrate	0.8477
P-glycoprotein inhibitor I	Non-inhibitor	0.7436
P-glycoprotein inhibitor II	Non-inhibitor	0.9656
Renal organic cation transporter	Non-inhibitor	0.5157
CYP450 2C9 substrate	Non-substrate	0.8192
CYP450 2D6 substrate	Non-substrate	0.5
CYP450 3A4 substrate	Substrate	0.7774
CYP450 1A2 substrate	Non-inhibitor	0.8243
CYP450 2C9 inhibitor	Non-inhibitor	0.8429
CYP450 2D6 inhibitor	Non-inhibitor	0.7587
CYP450 2C19 inhibitor	Non-inhibitor	0.7613
CYP450 3A4 inhibitor	Non-inhibitor	0.8591
CYP450 inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.9033
Ames test	Non AMES toxic	0.7812
Carcinogenicity	Non-carcinogens	0.8989
Biodegradation	Not ready biodegradable	0.8248
Rat acute toxicity	2.4831 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.7675
hERG inhibition (predictor II)	Non-inhibitor	0.8397

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0kbb-4092000000-d0b8f51e8807c5e419d5
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	177.7203916	predicted	DarkChem Lite v0.1.0
[M-H]-	177.7849916	predicted	DarkChem Lite v0.1.0
[M-H]-	177.98222	predicted	DeepCCS 1.0 (2019)
[M+H]+	178.7493916	predicted	DarkChem Lite v0.1.0
[M+H]+	178.3057916	predicted	DarkChem Lite v0.1.0
[M+H]+	180.83116	predicted	DeepCCS 1.0 (2019)
[M+Na]+	178.0033916	predicted	DarkChem Lite v0.1.0
[M+Na]+	178.2089916	predicted	DarkChem Lite v0.1.0
[M+Na]+	188.21759	predicted	DeepCCS 1.0 (2019)

Drug created at July 31, 2007 13:10 / Updated at June 12, 2020 16:51