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Quick Search ZINC ID or SMILES

Synonyms (107)
Vendors (7)
Annotations (25)
Representations (1)
Notes (4)
Targets (11)
Clustered (5)
Reactome (4)
Rings (0)
Analogs (1)

ZINC03806721

3806721

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since	Heavy atoms	Benign functionality
September 26^th, 2005	22	Yes

Popular Name: Codeine Codeine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1420-53-7 , 1422-07-7 , 41444-62-6 , 70420-71-2 , 76-57-3

Other Names:

(-)-codeine; (5alpha,6alpha)-17-methyl-3-(methyloxy)-7,8-didehydro-4,5-epoxymorphinan-6-ol; (6alpha,13alpha)-3-methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-6-ol; 3-o-methylmorphine monohydrate; 7,8-didehydro-4,5-alpha-epoxy-3-methoxy-17-methylmorphi

(-)-Codeine;Codein;Codeine;Codeine anhydrous;Codicept;Coducept;L-Codeine;Methylmorphine;Morphine 3-methyl ether;Morphine monomethyl ether;Norcodeine, N-Methyl;Norcodine, N-Methyl;O3-Methylmorphine

(-)-Codeine;Codeine;Codicept;Coducept;L-Codeine;Methylmorphine;Morphine 3-methyl ether;Morphine monomethyl ether;O3-Methylmorphine;Codein;Codeine anhydrous;Norcodeine, N-Methyl;Norcodine, N-Methyl

(1S,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-14-ol

(4R,4aR,7S,7aR,12bS)-9-Methoxy-3-methyl-2,3,4,4a,7,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol hydrochloride

(5alpha,6alpha)-17-methyl-3-(methyloxy)-7,8-didehydro-4,5-epoxymorphinan-6-ol

(5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol; 76-57-3; C06174; Codeine

(5alpha,6alpha,17S)-3-methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-17-ium-6-ol; codeine; codeine cation

(6alpha,13alpha)-3-methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-6-ol

1422-07-7; Bisoltus (TN); Codeine hydrochloride; D07740

2C18H21NO3.H2O4S; Codeine Sulfate (anhydrous); Codeine sulfate; Codeine sulfate anhydrous; Codeine sulphate; EINECS 215-818-5; LS-91935; Morphinan-6-alpha-ol, 7,8-didehydro-4,5-alpha-epoxy-3-methoxy-17-methyl-, sulfate (2:1)(salt); Morphinan-6-ol, 7,8-did

3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6alpha-ol

3-o-methylmorphine monohydrate

41444-62-6 (PO4)

41444-62-6; Codeine (TN); Codeine phosphate (USP); Codeine phosphate hydrate (JP16); D02101

7,8-didehydro-4,5-alpha-epoxy-3-methoxy-17-methylmorphinan-6-alpha-ol

7,8-didehydro-4,5-ep oxy-3-methoxy-17-methylmorphinan-6-ol

7,8-Didehydro-4,5-epoxy-3-methoxy-17-methyl-(5,6)-morphinan-6-ol; 76-57-3; codeine

7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-(5alpha, 6alpha)-morphinan 6-ol

7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol

7,8-didehydro-4,5alpha-epoxy-3-methoxy-17-methylmorphinan-6alpha-ol

7,8-didehydro-4,5alpha-epoxy-3-methoxy-17-methylmorphinan-6alpha-ol; Codein; Codeine; O(3)-methylmorphine; codeine anhydrous; l-codeine; methylmorphine; morphine 3-methyl ether; morphine monomethyl ether; morphine-3-methyl ether

C18H21NO3.C17H20N2S.Cl.H3O4P; CODEINE PHOSPHATE; PROMETHAZINE HYDROCHLORIDE; LS-178633; PHENERGAN W/ CODEINE; PHERAZINE W/ CODEINE; PROMETH W/ CODEINE; PROMETHAZINE HCL AND CODEINE PHOSPHATE; PROMETHAZINE W/ CODEINE

CHEBI:3803; CHEBI:14006; CHEBI:23348

Codalgin Forte Codate

codeina; codeine

Codeine (anhydrous)

CODEINE (SEE ALSO: CODEINE PHOSPHATE (CAS 52-28-8))

Codeine anhydrous

Codeine hydrochloride

Codeine solution

Codeine sulfate

Codeine-d3 hydrochloride: dihydrate

Codicept; Coducept

Dicodeine sulfate

EINECS 200-969-1

MolPort-002-506-913

Morphinan-6-alpha-ol, 7,8-didehydro-4,5-alpha-epoxy-3-methoxy-17-methyl-

Morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, (5-alpha,6-alpha)-

Morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, (5-alpha,6-alpha)- (9CI)

Morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, (5alpha,6alpha)-

Morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, (5alpha,6alpha)- (9CI)

Morphinan-6alpha-ol, 7,8-didehydro-4,5alpha-epoxy-3-methoxy-17-methyl-

Morphinan-6alpha-ol, 7,8-didehydro-4,5alpha-epoxy-3-methoxy-17-methyl- (8CI)

Morphine 3-methyl ether

morphine monomethy l ether

Morphine monomethyl ether

Morphine-3-methyl ester

Morphine-3-methyl ether

N-methyl norcodine

N-Methylmorphine

N-methylnorcodeine

nchembio.317-comp2

Norcodeine, N-Methyl

Norcodine, N-Methyl

O(3)-methylmorphine

O3-Methylmorphine

USP); Codeine Phosphate (BAN

USP); Codeine Phosphate (FDA

USP); Codeine Polistirex (FDA

USP); Codeine Sulfate (FDA

SMILES:

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.41	-0.9	-49.08	2	4	1	43	300.378	1	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
ALOGPS_SOLUBILITY	5.77e-01 g/l	DrugBank-approved
UniProt Database Links	COR11_PAPSO; COR12_PAPSO; COR13_PAPSO; COR14_PAPSO; COR15_PAPSO; DIOX1_PAPSO; DIOX2_PAPSO; DIOX3_PAPSO; MORA_PSEPU; NCS1_COPJA; NCS2_COPJA; NCS_THLFG; SALR_PAPBR	ChEBI
PUBCHEM_PATENT_ID	EP0097523A2; EP0114886A1; EP0132472A1; EP0177368A2; EP0185442A2; EP0190826A2; EP0193355A2; EP0193355B1; EP0203768A2; EP0203768B2; EP0219458A2; EP0227603A2; EP0229022A2; EP0239539A2; EP0239541A2; EP0239542A2; EP0239542B1; EP0248447A2; EP0261429A1; EP026169	IBM Patent Data
Patent Database Links	EP0908186; EP1000623; EP1438962; EP1518555; EP1527778; EP1535615; EP1557179; EP1584335; EP1600160; EP1639997; EP1685839; EP1700601; EP1731142; EP1741426; EP1767221; EP1776950; EP1776982; EP1785145; EP1797883; EP1813276; EP1815846; EP1820805; EP1829527; EP	ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	10	0.51	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	10	0.51	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	727	0.39	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	10	0.51	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 5), Other	Other	2600	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.1	0.64	Binding ≤ 1μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	0.1	0.64	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.1	0.64	Binding ≤ 1μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	520	0.40	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	0.1	0.64	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.1	0.64	Binding ≤ 10μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	0.1	0.64	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	520	0.40	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.1	0.64	Binding ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	2600	0.36	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	0.1	0.64	Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
G alpha (i) signalling events	Rattus norvegicus (OPRD_RAT) Homo sapiens (OPRM_HUMAN)
G-protein activation	Homo sapiens (OPRM_HUMAN) Rattus norvegicus (OPRM_RAT)
Opioid Signalling	Homo sapiens (OPRM_HUMAN) Rattus norvegicus (OPRM_RAT)
Peptide ligand-binding receptors	Homo sapiens (OPRM_HUMAN) Rattus norvegicus (OPRD_RAT)

Analogs ( Draw Identity 99% 90% 80% 70% )

33839044

Synonyms (107)
Vendors (7)
Annotations (25)
Representations (1)
Notes (4)
Targets (11)
Clustered (5)
Reactome (4)
Rings (0)
Analogs (1)