Doxycycline monohydrateProduct ingredient for Doxycycline
- Name
- Doxycycline monohydrate
- Drug Entry
- Doxycycline
Doxycycline is a broad-spectrum antibiotic synthetically derived from oxytetracycline.13 It is a second-generation tetracycline that was first discovered in 1967.6 Second-generation tetracyclines exhibit lesser toxicity than first-generation tetracyclines.5 Doxycycline is used to treat a wide variety of gram-positive and gram-negative bacterial infections. It is also used to treat acne and malaria.8
- Accession Number
- DBSALT001956
- Structure
Structure for Doxycycline monohydrate (DBSALT001956)
- Synonyms
- Doxycycline / Doxycycline hydrate
- External IDs
- GS-3065
- UNII
- N12000U13O
- CAS Number
- 17086-28-1
- Weight
- Average: 462.455
Monoisotopic: 462.163830425 - Chemical Formula
- C22H26N2O9
- InChI Key
- XQTWDDCIUJNLTR-CVHRZJFOSA-N
- InChI
- InChI=1S/C22H24N2O8.H2O/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;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2/t7-,10+,14+,15-,17-,22-;/m0./s1
- IUPAC Name
- (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrate
- SMILES
- O.[H][C@@]12[C@@H](C)C3=CC=CC(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O
- External Links
- KEGG Drug
- D00307
- ChemSpider
- 10482106
- ChEBI
- 60648
- ChEMBL
- CHEMBL1200699
- Wikipedia
- Doxycycline
- Predicted Properties
Property Value Source Water Solubility 0.63 mg/mL ALOGPS logP -0.72 ALOGPS logP -3.3 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 3.27 Chemaxon pKa (Strongest Basic) 8.33 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 181.62 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 113.89 m3·mol-1 Chemaxon Polarizability 42.64 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon