Cloxacillin

Basic Info

FADB-China IDC0343
Substance NameBeta lactamides
Substance Chinese NameΒ-内酰胺类药物
Molecular NameCloxacillin
Molecular Chinese Name邻氯青霉素
2D StructureNo image
CAS Number61-72-3
PubChem CID6098
FormulaC19H18ClN3O5S
IUPAC Name(2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
InChI KeyLQOLIRLGBULYKD-JKIFEVAISA-N
InChIInChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1
Canonical SMILES

CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O

Isomeric SMILES

CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O

CFM-ID 3.0URL Link
Related linksDining
Addition PurposesSterilization, Antiseptic
Molecular Synonyms
        
            Cloxacillin
        
            Cloxacillinum
        
            Cloxacilina
        
            Cloxacilline
        
            61-72-3
        
            Syntarpen
        
            Cloxacillin sodium
        
            Methocillin S
        
            Tegopen
        
            Clossacillina
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:47

Properties

Property NameProperty Value
Molecular Weight435.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Complexity722
Monoisotopic Mass435.0655696
Exact Mass435.0655696
XLogP2.4
Formal Charge0
Heavy Atom Count29
Defined Atom Stereocenter Count3
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-0.9903
Human Intestinal AbsorptionHIA+0.8368
Caco-2 PermeabilityCaco2-0.8957
P-glycoprotein SubstrateNon-substrate0.6204
P-glycoprotein InhibitorNon-inhibitor0.8951
Non-inhibitor0.9204
Renal Organic Cation TransporterNon-inhibitor0.9629
Distribution
Subcellular localizationLysosome0.4793
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8262
CYP450 2D6 SubstrateNon-substrate0.9050
CYP450 3A4 SubstrateSubstrate0.5977
CYP450 1A2 InhibitorInhibitor0.8592
CYP450 2C9 InhibitorNon-inhibitor0.8910
CYP450 2D6 InhibitorNon-inhibitor0.9180
CYP450 2C19 InhibitorNon-inhibitor0.8832
CYP450 3A4 InhibitorNon-inhibitor0.8190
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9186
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9996
Non-inhibitor0.8486
AMES ToxicityNon AMES toxic0.6979
CarcinogensCarcinogens 0.5672
Fish ToxicityHigh FHMT0.9935
Tetrahymena Pyriformis ToxicityHigh TPT0.9330
Honey Bee ToxicityLow HBT0.7854
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.4590
Carcinogenicity (Three-class)Non-required0.5685

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.6522LogS
Caco-2 Permeability0.5434LogPapp, cm/s
Rat Acute Toxicity1.9946LD50, mol/kg
Fish Toxicity1.2659pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7233pIGC50, ug/L

Related Foods

FADB-China ID F0088
Food Image No Pictures
Food Name Raw aquatic products
Food Chinese Name 生食水产品
Food Type Non-processed food
References List of non-edible substances that may be illegally added in food (fourth batch)

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

Cloxacillin sodium		 

ToxCast & Tox21 Chemicals

Link


No Image

Dicloxacillin		 

FRCD

Link


No Image

Flucloxacillin		 

DrugBank, ToxinDB,

Link


No Image

Oxacillin		 

FRCD

Link


No Image

Oxacillin sodium salt		 

ToxCast & Tox21 Chemicals

Link


No Image

Dicloxacillin sodium salt monohydrate		 

ToxCast & Tox21 Chemicals

Link

References

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