Thiamphenicol

Basic Info

FADB-China IDC0329
Substance NameChloramphenicol
Substance Chinese Name氯霉素类药物
Molecular NameThiamphenicol
Molecular Chinese Name甲砜霉素
2D StructureNo image
CAS Number15318-45-3
PubChem CID27200
FormulaC12H15Cl2NO5S
IUPAC Name2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
InChI KeyOTVAEFIXJLOWRX-NXEZZACHSA-N
InChIInChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1
Canonical SMILES

CS(=O)(=O)C1=CC=C(C=C1)C(C(CO)NC(=O)C(Cl)Cl)O

Isomeric SMILES

CS(=O)(=O)C1=CC=C(C=C1)[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O

CFM-ID 3.0URL Link
Related linksDining
Addition PurposesSterilization, Antiseptic
Molecular Synonyms
        
            Thiamphenicol
        
            15318-45-3
        
            Thiophenicol
        
            Thiamcol
        
            (+)-Thiamphenicol
        
            Dextrosulphenidol
        
            Raceophenidol
        
            Thiamphenicolum
        
            D-Thiocymetin
        
            D-Thiophenicol
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:41

Properties

Property NameProperty Value
Molecular Weight356.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Complexity443
Monoisotopic Mass355.0047991
Exact Mass355.0047991
XLogP-0.3
Formal Charge0
Heavy Atom Count21
Defined Atom Stereocenter Count2
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+0.9383
Human Intestinal AbsorptionHIA+0.9310
Caco-2 PermeabilityCaco2-0.6100
P-glycoprotein SubstrateNon-substrate0.7574
P-glycoprotein InhibitorNon-inhibitor0.9489
Non-inhibitor0.9432
Renal Organic Cation TransporterNon-inhibitor0.9236
Distribution
Subcellular localizationMitochondria0.5160
Metabolism
CYP450 2C9 SubstrateNon-substrate0.5856
CYP450 2D6 SubstrateNon-substrate0.8164
CYP450 3A4 SubstrateNon-substrate0.5896
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8310
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8529
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9972
Non-inhibitor0.9289
AMES ToxicityNon AMES toxic0.7181
CarcinogensNon-carcinogens0.6535
Fish ToxicityLow FHMT0.6448
Tetrahymena Pyriformis ToxicityHigh TPT0.6899
Honey Bee ToxicityLow HBT0.6274
BiodegradationReady biodegradable0.7060
Acute Oral ToxicityIII0.5991
Carcinogenicity (Three-class)Non-required0.6945

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.2124LogS
Caco-2 Permeability0.4964LogPapp, cm/s
Rat Acute Toxicity2.2718LD50, mol/kg
Fish Toxicity1.8372pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0484pIGC50, 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)
FADB-China ID F0089
Food Image No Pictures
Food Name Hog casing
Food Chinese Name 猪肠衣
Food Type Processed food
References List of non-edible substances that may be illegally added in food (fourth batch)
FADB-China ID F0090
Food Image No Pictures
Food Name Honey
Food Chinese Name 蜂蜜
Food Type 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

Florfenicol		 

CAC Veterinary Drug

Link

References

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