EcoDrugPlus

None is not found in the database.


Trade Names	CAPECITABINE XELODA
Synonyms	Capecitabine Capecitabine accord Capecitabine medac Capecitabine sun Capecitabine teva Capecitibine Capecytabine Capiibine Captabin Ecansya NSC-759853 RO 09-1978/000 RO-09-1978000 RO-091978000 Xeloda
Status
Molecule Category	Free-form
ATC	L01BC06
UNII	6804DJ8Z9U
EPA CompTox	DTXSID3046451

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SubStructure

Threshold (%) >= 70


InChI Key	GAGWJHPBXLXJQN-UORFTKCHSA-N
Smiles	CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChI	InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H22FN3O6
Molecular Weight	359.35
AlogP	0.76
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	122.91
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	25.0

Mechanism of Action	Action	Reference
DNA inhibitor	INHIBITOR	PubMed DailyMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	-	-	-	19.86

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	4.33	-	-	19.86

Target Conservation


Protein: Thymidylate synthase Description: Thymidylate synthase Organism : Homo sapiens P04818 ENSG00000176890

Cross References

Resources	Reference
ChEBI	31348
ChEMBL	CHEMBL1773
DrugBank	DB01101
DrugCentral	480
FDA SRS	6804DJ8Z9U
Human Metabolome Database	HMDB0015233
Guide to Pharmacology	6799
KEGG	C12650
PharmGKB	PA448771
PubChem	60953
SureChEMBL	SCHEMBL8153
ZINC	ZINC000003806413

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

CAPECITABINE

Structure

Physicochemical Descriptors

Pharmacology

Target Conservation

Related Entries

Cross References