Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR0547)
Drug Name
Doxycycline
Synonyms
Deoxymykoin; Dossiciclina; Doxiciclina; Doxitard; Doxivetin; Doxy-Caps; Doxy-Puren; Doxy-Tabs; Doxycen; Doxychel; Doxycyclin; Doxycycline (anhydrous); Doxycycline hyclate; Doxycyclinum; Doxytetracycline; Investin; Jenacyclin; Liviatin; Monodox; Azudoxat; Oracea; Ronaxan; Spanor; Supracyclin; Vibra-tabs; Vibramycin; Vibramycine; Vibravenos; doxycycline; 5-Hydroxy-alpha-6-deoxytetracycline; 564-25-0; 6-Deoxytetracycline; 6-alpha-Deoxy-5-oxytetracycline; 6alpha-Deoxy-5-oxytetracycline; alpha-6-Deoxyoxytetracycline; alpha-Doxycycline
Indication Periodontal disease [ICD11: DA0C] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 444.4 Topological Polar Surface Area 182
Heavy Atom Count 32 Rotatable Bond Count 2
Hydrogen Bond Donor Count 6 Hydrogen Bond Acceptor Count 9
Cross-matching ID
PubChem CID
54671203
PubChem SID
9187 ; 596105 ; 7979130 ; 11335520 ; 11360759 ; 11363701 ; 11366263 ; 11368825 ; 11371256 ; 11374272 ; 11376987 ; 11461731 ; 11483982 ; 11487959 ; 11490224 ; 11492342 ; 11494621 ; 14759559 ; 14881664 ; 22391429 ; 26755247 ; 29279579 ; 39289952 ; 39460532 ; 46171207 ; 46487965 ; 46506491 ; 47216696 ; 47440169 ; 47810665 ; 47885321 ; 47885322 ; 47959651 ; 49994878 ; 50071302 ; 50110882 ; 53787282 ; 56310727 ; 56310911 ; 56310919 ; 56311074 ; 56311250 ; 56311566 ; 56311567 ; 56311897 ; 56311928 ; 56312054 ; 56312284 ; 56312312 ; 56312315
ChEBI ID
ChEBI:50845
CAS Number
564-25-0
TTD Drug ID
D0S0LZ
Formula
C22H24N2O8
Canonical SMILES
CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O
InChI
1S/C22H24N2O8/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/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1
InChIKey
SGKRLCUYIXIAHR-AKNGSSGZSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
Doxycycline M1 PDM007169 N. A. Reduction - Reduction of carbonyl 1 Human
Doxycycline M2 PDM007170 N. A. Reduction - Reduction of carbonyl 1 Human
Doxycycline M3 PDM007171 N. A. Conjugation - Aromatic OH-glucuronidation 1 Human
Doxycycline M4 PDM007172 N. A. Conjugation - N-Glucuronidation of tertiary aliphatic amine 1 Human
Doxycycline M5 PDM007173 N. A. Conjugation - Sulfation of secondary alcohol 1 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 Doxycycline was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 A further interaction study of quinine with clinically important drugs by human liver microsomes: determinations of inhibition constant (Ki) and type of inhibition. Eur J Drug Metab Pharmacokinet. 1999 Jul-Sep;24(3):272-8.

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