Doxycycline

Basic Info

FADB-China IDC0336
Substance NameTetracycline
Substance Chinese Name四环素类药物
Molecular NameDoxycycline
Molecular Chinese Name强力霉素
2D StructureNo image
CAS Number564-25-0
PubChem CID54671203
FormulaC22H24N2O8
IUPAC Name(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
InChI KeySGKRLCUYIXIAHR-AKNGSSGZSA-N
InChIInChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1
Canonical SMILES

CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O

Isomeric SMILES

C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O

CFM-ID 3.0URL Link
Related linksDining
Addition PurposesSterilization, Antiseptic
Molecular Synonyms
        
            Doxycycline
        
            Vibramycin
        
            Doxytetracycline
        
            564-25-0
        
            Doxiciclina
        
            Monodox
        
            Oracea
        
            Vibra-tabs
        
            Doxy-Caps
        
            Doxycyclinum
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:44

Properties

Property NameProperty Value
Molecular Weight444.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count2
Complexity956
Monoisotopic Mass444.15326574
Exact Mass444.15326574
XLogP-0.7
Formal Charge0
Heavy Atom Count32
Defined Atom Stereocenter Count6
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-0.9881
Human Intestinal AbsorptionHIA+0.8500
Caco-2 PermeabilityCaco2-0.8706
P-glycoprotein SubstrateSubstrate0.6990
P-glycoprotein InhibitorNon-inhibitor0.8038
Non-inhibitor0.8628
Renal Organic Cation TransporterNon-inhibitor0.9562
Distribution
Subcellular localizationMitochondria0.7882
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8008
CYP450 2D6 SubstrateNon-substrate0.9116
CYP450 3A4 SubstrateSubstrate0.6551
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9144
CYP450 2D6 InhibitorNon-inhibitor0.9293
CYP450 2C19 InhibitorNon-inhibitor0.9099
CYP450 3A4 InhibitorNon-inhibitor0.8567
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8086
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9946
Non-inhibitor0.7466
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.8632
Fish ToxicityHigh FHMT0.9608
Tetrahymena Pyriformis ToxicityHigh TPT0.9489
Honey Bee ToxicityLow HBT0.6149
BiodegradationNot ready biodegradable0.9941
Acute Oral ToxicityIII0.7981
Carcinogenicity (Three-class)Non-required0.7022

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0711LogS
Caco-2 Permeability0.5625LogPapp, cm/s
Rat Acute Toxicity2.3159LD50, mol/kg
Fish Toxicity0.5953pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5989pIGC50, 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

Doxycycline		 

DrugBank

Link

References

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