Ketamine

Basic Info

FADB-China IDC0474
Substance NameAnesthetic
Substance Chinese Name麻醉剂
Molecular NameKetamine
Molecular Chinese Name氯胺酮
2D StructureNo image
CAS NumberNone
PubChem CID3821
FormulaC13H16ClNO
IUPAC Name2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one
InChI KeyYQEZLKZALYSWHR-UHFFFAOYSA-N
InChIInChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
Canonical SMILES

CNC1(CCCCC1=O)C2=CC=CC=C2Cl

Isomeric SMILES

CNC1(CCCCC1=O)C2=CC=CC=C2Cl

CFM-ID 3.0URL Link
Related linksPlanting/breeding, Transportation
Addition PurposesIncreased survival
Molecular Synonyms
        
            Ketamine
        
            Ketaject
        
            Ketalar
        
            Dl-Ketamine
        
            Ketaminum
        
            CI 581 base
        
            Special K
        
            (+-)-Ketamine
        
            Ketanest
        
            CLSTA 20
Data UploaderMinQing Cai
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight237.72
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Complexity269
Monoisotopic Mass237.0920418
Exact Mass237.0920418
XLogP2.2
Formal Charge0
Heavy Atom Count16
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9826
Human Intestinal AbsorptionHIA+0.9974
Caco-2 PermeabilityCaco2+0.6326
P-glycoprotein SubstrateSubstrate0.5753
P-glycoprotein InhibitorNon-inhibitor0.5948
Non-inhibitor0.8383
Renal Organic Cation TransporterNon-inhibitor0.6737
Distribution
Subcellular localizationMitochondria0.7030
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6363
CYP450 2D6 SubstrateSubstrate0.8918
CYP450 3A4 SubstrateSubstrate0.7407
CYP450 1A2 InhibitorNon-inhibitor0.7323
CYP450 2C9 InhibitorNon-inhibitor0.7985
CYP450 2D6 InhibitorNon-inhibitor0.6912
CYP450 2C19 InhibitorNon-inhibitor0.5347
CYP450 3A4 InhibitorNon-inhibitor0.8253
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5426
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8859
Inhibitor0.6047
AMES ToxicityNon AMES toxic0.7223
CarcinogensNon-carcinogens0.8878
Fish ToxicityHigh FHMT0.9803
Tetrahymena Pyriformis ToxicityHigh TPT0.9895
Honey Bee ToxicityLow HBT0.7706
BiodegradationNot ready biodegradable0.9937
Acute Oral ToxicityIII0.5800
Carcinogenicity (Three-class)Non-required0.5898

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.5401LogS
Caco-2 Permeability1.5868LogPapp, cm/s
Rat Acute Toxicity2.3939LD50, mol/kg
Fish Toxicity1.0109pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8408pIGC50, ug/L

Related Foods

FADB-China ID F0141
Food Image No Pictures
Food Name Aquatic products
Food Chinese Name 水产品
Food Type Processed food
References 常用鱼类麻醉剂及其作用机理研究进展

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

Norketamine		 

FRCD

Link

References

TitleDOI/PubMed/ISSN
常用鱼类麻醉剂及其作用机理研究进展