Demeclocycline

Basic Info

FADB-China IDC0333
Substance NameTetracycline
Substance Chinese Name四环素类药物
Molecular NameDemeclocycline
Molecular Chinese Name去甲金霉素
2D StructureNo image
CAS NumberNone
PubChem CID54680690
FormulaC21H21ClN2O8
IUPAC Name(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
InChI KeyGUXHBMASAHGULD-SEYHBJAFSA-N
InChIInChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/m0/s1
Canonical SMILES

CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O

Isomeric SMILES

CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](C4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O

CFM-ID 3.0URL Link
Related linksDining
Addition PurposesSterilization, Antiseptic
Molecular Synonyms
        
            Demeclocycline
        
            Demethylchlortetracycline
        
            DMCT
        
            Ledermycin
        
            Demethylchlortetracyclin
        
            Demeclociclina
        
            7-Chloro-6-demethyltetracycline
        
            Novotriclina
        
            Demeclocyclinum
        
            6-Demethyl-7-chlorotetracycline
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:43

Properties

Property NameProperty Value
Molecular Weight464.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count2
Complexity961
Monoisotopic Mass464.0986433
Exact Mass464.0986433
XLogP0.7
Formal Charge0
Heavy Atom Count32
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-0.9659
Human Intestinal AbsorptionHIA+0.8161
Caco-2 PermeabilityCaco2+0.5000
P-glycoprotein SubstrateSubstrate0.7387
P-glycoprotein InhibitorNon-inhibitor0.8835
Non-inhibitor0.8615
Renal Organic Cation TransporterNon-inhibitor0.9375
Distribution
Subcellular localizationMitochondria0.7961
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8197
CYP450 2D6 SubstrateNon-substrate0.8739
CYP450 3A4 SubstrateSubstrate0.6802
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.8995
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8851
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5128
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9949
Non-inhibitor0.5633
AMES ToxicityNon AMES toxic0.8478
CarcinogensNon-carcinogens0.9182
Fish ToxicityHigh FHMT0.9828
Tetrahymena Pyriformis ToxicityHigh TPT0.9775
Honey Bee ToxicityLow HBT0.7181
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIV0.6225
Carcinogenicity (Three-class)Non-required0.6202

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.5829LogS
Caco-2 Permeability0.6236LogPapp, cm/s
Rat Acute Toxicity1.8691LD50, mol/kg
Fish Toxicity0.8602pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6276pIGC50, 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)

References

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