Doxycycline calciumProduct ingredient for Doxycycline

Name
Doxycycline calcium
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
DBSALT001217
Structure
Synonyms
Doxycycline calcium
UNII
8ZL07I20SB
CAS Number
94088-85-4
Weight
Average: 524.594
Monoisotopic: 524.0762532
Chemical Formula
C22H24Ca2N2O8
InChI Key
IYECPECUTCOMMD-QFWOMMJSSA-N
InChI
InChI=1S/C22H24N2O8.2Ca/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);;/q;2*+2/t7-,10+,14+,15-,17-,22-;;/m0../s1
IUPAC Name
dicalcium (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
SMILES
[Ca++].[Ca++].[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
ChemSpider
32698649
Wikipedia
Doxycycline
Predicted Properties
PropertyValueSource
Water Solubility0.63 mg/mLALOGPS
logP-0.72ALOGPS
logP-3.3Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.27Chemaxon
pKa (Strongest Basic)8.33Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area181.62 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity113.89 m3·mol-1Chemaxon
Polarizability42.64 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon