Mrv0541 02231214592D          

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M  END
> <DRUGBANK_ID>
DB00759

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tetracycline

> <SYNONYMS>
Tetracycline HCl

> <BRANDS>
Abramycin; Abricycline; Achromycin; Achromycin V; Actisite; Agromicina; Ambramicina; Ambramycin; Amycin; Bio-Tetra; Biocycline; Bristaciclin; Bristaciclina; Bristacycline; Cefracycline; Ciclibion; Copharlan; Criseociclina; Cyclopar; Cytome; Democracin; Deschlorobiomycin; Dumocyclin; Enterocycline; Hostacyclin; Lexacycline; Limecycline; Medocycline; Mericycline; Micycline; Neocycline; Omegamycin; Orlycycline; Panmycin; Polycycline; Polyotic; Purocyclina; Resteclin; Retet; Robitet; Roviciclina; SK-Tetracycline; Solvocin; Sumycin; Tetra-CO; Tetrabon; Tetrachel; Tetracycl; Tetracycline II; Tetracyn; Tetradecin; Tetrafil; Tetramed; Tetraverine; Tetrex; Topicycline; Tsiklomistsin; Tsiklomitsin; Veracin; Vetacyclinum

> <CHEMICAL_FORMULA>
C22H24N2O8

> <MOLECULAR_WEIGHT>
444.4346

> <EXACT_MASS>
444.153265754

> <IUPAC_NAME>
(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1

> <INCHI_KEY>
InChIKey=OFVLGDICTFRJMM-WESIUVDSSA-N

> <SMILES>
CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_ACIDIC_PKA>
4.67

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-3.5

> <ALOGPS_LOGS>
-2.5

> <JCHEM_POLARIZABILITY>
43.03

> <JCHEM_POLAR_SURFACE_AREA>
181.62

> <JCHEM_REFRACTIVITY>
114.19

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

$$$$