DOXYCYCLINE HYDROCHLORIDE

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Synonyms
Status
Molecule Category Salt-form
UNII 4182Z6T2ET
EPA CompTox DTXSID1045405

Structure

InChI Key RUYHIJHUVHIMIR-CVHRZJFOSA-N
Smiles C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.Cl
InChI
InChI=1S/C22H24N2O8.ClH/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);1H/t7-,10+,14+,15-,17-,22-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H25ClN2O8
Molecular Weight 480.9
AlogP -0.35
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 2.0
Polar Surface Area 181.62
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 26
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 106.02
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 106.02
Homo sapiens
- - - - 26
Plasmodium falciparum
- 794.33 - - -

Cross References

Resources Reference
ChEBI 652992
ChEMBL CHEMBL1256723
FDA SRS 4182Z6T2ET
SureChEMBL SCHEMBL40834
CONTENTS