CHLORHEXIDINE

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC A01AB03 B05CA02 D08AC02 D09AA12 R02AA05 S01AX09 S02AA09 S03AA04
UNII R4KO0DY52L
EPA CompTox DTXSID2033314

Structure

InChI Key GHXZTYHSJHQHIJ-UHFFFAOYSA-N
Smiles N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
InChI
InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H30Cl2N10
Molecular Weight 505.46
AlogP 4.18
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 9.0
Polar Surface Area 167.58
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 34.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- 210-410 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- 500-700 - - 86
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Candida albicans
- - - - 49.9
Homo sapiens
- 210-700 - - 86
Streptococcus gordonii
- - - - 95
Streptococcus mitis
- - - - 95
Streptococcus mutans
- - - - 34.5-103.5
Streptococcus oralis
- - - - 95
Streptococcus salivarius
- - - - 95
Streptococcus sanguinis
- - - - 95
Trypanosoma brucei brucei
321-670 - - - -

Related Entries

Cross References

Resources Reference
ChEBI 3614
ChEMBL CHEMBL790
DrugBank DB00878
DrugCentral 597
FDA SRS R4KO0DY52L
Human Metabolome Database HMDB0015016
KEGG C06902
PharmGKB PA164776863
PubChem 2713
SureChEMBL SCHEMBL3984
ZINC ZINC000014768621
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