Minocycline

Basic Info

FADB-China IDC0330
Substance NameTetracycline
Substance Chinese Name四环素
Molecular NameMinocycline
Molecular Chinese Name二甲胺四环素
2D StructureNo image
CAS Number10118-90-8
PubChem CID54675783
FormulaC23H27N3O7
IUPAC Name(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
InChI KeyFFTVPQUHLQBXQZ-KVUCHLLUSA-N
InChIInChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1
Canonical SMILES

CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C

Isomeric SMILES

CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C

CFM-ID 3.0URL Link
Related linksDining
Addition PurposesSterilization, Antiseptic
Molecular Synonyms
        
            Minocycline
        
            10118-90-8
        
            Minocyclin
        
            Minociclina
        
            Minocyclinum
        
            Minocyn
        
            Dynacin
        
            Minomycin
        
            Minocyclinum [INN-Latin]
        
            Minocin
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:42

Properties

Property NameProperty Value
Molecular Weight457.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Complexity971
Monoisotopic Mass457.18490022
Exact Mass457.18490022
XLogP-0.6
Formal Charge0
Heavy Atom Count33
Defined Atom Stereocenter Count4
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-0.9783
Human Intestinal AbsorptionHIA+0.7469
Caco-2 PermeabilityCaco2+0.5711
P-glycoprotein SubstrateSubstrate0.7366
P-glycoprotein InhibitorNon-inhibitor0.7968
Non-inhibitor0.7036
Renal Organic Cation TransporterNon-inhibitor0.9536
Distribution
Subcellular localizationMitochondria0.6915
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8145
CYP450 2D6 SubstrateNon-substrate0.9036
CYP450 3A4 SubstrateSubstrate0.6805
CYP450 1A2 InhibitorNon-inhibitor0.9088
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9232
CYP450 2C19 InhibitorNon-inhibitor0.9081
CYP450 3A4 InhibitorNon-inhibitor0.9058
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7561
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9954
Non-inhibitor0.6783
AMES ToxicityNon AMES toxic0.8909
CarcinogensNon-carcinogens0.9091
Fish ToxicityHigh FHMT0.9569
Tetrahymena Pyriformis ToxicityHigh TPT0.9553
Honey Bee ToxicityLow HBT0.6575
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7285
Carcinogenicity (Three-class)Non-required0.6844

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9747LogS
Caco-2 Permeability0.7775LogPapp, cm/s
Rat Acute Toxicity2.4354LD50, mol/kg
Fish Toxicity0.7790pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5392pIGC50, 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

4-Epitetracyclin		 

, CAC Veterinary Drug, National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals

Link


No Image

Tetracycline		 

, CAC Veterinary Drug, National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals

Link

References

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