Codeine

Basic Info

FADB-China IDC0039
Substance NamePericarpium Papaveris
Substance Chinese Name罂粟壳
Molecular NameCodeine
Molecular Chinese Name可待因
2D StructureNo image
CAS NumberNone
PubChem CID5284371
FormulaC18H21NO3
IUPAC Name(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
InChI KeyOROGSEYTTFOCAN-DNJOTXNNSA-N
InChIInChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)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-/m0/s1
Canonical SMILES

CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O

Isomeric SMILES

CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesImprove taste
Molecular Synonyms
        
            Codeine
        
            Methylmorphine
        
            Codeine anhydrous
        
            Codicept
        
            L-Codeine
Data UploaderShuyu Ouyang
Update DateAug 06, 2019 10:57

Properties

Property NameProperty Value
Molecular Weight299.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Complexity509
Monoisotopic Mass299.15214354
Exact Mass299.15214354
XLogP1.1
Formal Charge0
Heavy Atom Count22
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9979
Human Intestinal AbsorptionHIA+0.9966
Caco-2 PermeabilityCaco2+0.8867
P-glycoprotein SubstrateSubstrate0.8631
P-glycoprotein InhibitorInhibitor0.5435
Non-inhibitor0.8724
Renal Organic Cation TransporterInhibitor0.6380
Distribution
Subcellular localizationMitochondria0.4895
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7698
CYP450 2D6 SubstrateSubstrate0.9274
CYP450 3A4 SubstrateSubstrate0.7796
CYP450 1A2 InhibitorNon-inhibitor0.6494
CYP450 2C9 InhibitorNon-inhibitor0.8866
CYP450 2D6 InhibitorInhibitor0.6978
CYP450 2C19 InhibitorNon-inhibitor0.8256
CYP450 3A4 InhibitorNon-inhibitor0.8899
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7470
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8556
Non-inhibitor0.8615
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.9567
Fish ToxicityHigh FHMT0.8941
Tetrahymena Pyriformis ToxicityHigh TPT0.8916
Honey Bee ToxicityLow HBT0.5107
BiodegradationNot ready biodegradable0.9935
Acute Oral ToxicityII0.7450
Carcinogenicity (Three-class)Non-required0.7141

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.0336LogS
Caco-2 Permeability1.5243LogPapp, cm/s
Rat Acute Toxicity2.8450LD50, mol/kg
Fish Toxicity0.7325pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8107pIGC50, ug/L

Related Foods

FADB-China ID F0037
Food Image No Pictures
Food Name Hot pot
Food Chinese Name 火锅
Food Type Processed food
References List of non-edible substances that may be illegally added in food (first batch)
FADB-China ID F0038
Food Image No Pictures
Food Name Hotpot condiment
Food Chinese Name 火锅底料
Food Type Processed food
References List of non-edible substances that may be illegally added in food (first batch)
FADB-China ID F0039
Food Image No Pictures
Food Name Snack
Food Chinese Name 小吃
Food Type Processed food
References List of non-edible substances that may be illegally added in food (first batch)

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

Morphine		 

DrugBank, , T3DB, OpenFoodTox

Link

References

TitleDOI/PubMed/ISSN
List of non-edible substances that may be illegally added in food (first batch)