EcoDrugPlus


Synonyms	L-thyroxine Levothyroxin Levothyroxine NSC-36397 Synthetic levothyroxine Thyroxine, l-
Status
Molecule Category	Free-form
UNII	Q51BO43MG4
EPA CompTox	DTXSID8023214


InChI Key	XUIIKFGFIJCVMT-LBPRGKRZSA-N
Smiles	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChI	InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1

Property Name	Value
Molecular Formula	C15H11I4NO4
Molecular Weight	776.87
AlogP	4.56
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	92.78
Molecular species	ZWITTERION
Aromatic Rings	2.0
Heavy Atoms	24.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group A Nuclear hormone receptor subfamily 1 group A member 1	19	-	-	-	-
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group A Nuclear hormone receptor subfamily 1 group A member 2	240	-	-	-	-
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 3	-	-	400	-	-
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group H Nuclear hormone receptor subfamily 1 group H member 4	-	-	-	-	58.2
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 2 Nuclear hormone receptor subfamily 2 group B Nuclear hormone receptor subfamily 2 group B member 1	-	-	930	-	-
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides	-	-	-	-	-13.1-63.7
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters	-	-	-	-	12.7

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	19-240	-	400-930	-	-13.1-80

Resources	Reference
ChEBI	18332
ChEMBL	CHEMBL1624
DrugBank	DB00451
DrugCentral	2646
FDA SRS	Q51BO43MG4
Human Metabolome Database	HMDB0000248
Guide to Pharmacology	2635
KEGG	C01829
PDB	T44
PharmGKB	PA450221
PubChem	5819
SureChEMBL	SCHEMBL23098
ZINC	ZINC000003830993

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...

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Last update: Monday, 3 November 2025

LEVOTHYROXINE

Structure

Physicochemical Descriptors

Pharmacology

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