EcoDrugPlus


Synonyms	Litoxetine
Status
Molecule Category	Free-form
UNII	9980ST005G
EPA CompTox	DTXSID30235828

Synonyms

Litoxetine

Status

Molecule Category

Free-form

UNII

9980ST005G

EPA CompTox

DTXSID30235828


InChI Key	MJJDYOLPMGIWND-UHFFFAOYSA-N
Smiles	c1ccc2cc(COC3CCNCC3)ccc2c1
InChI	InChI=1S/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2

InChI Key

MJJDYOLPMGIWND-UHFFFAOYSA-N

Smiles

c1ccc2cc(COC3CCNCC3)ccc2c1

InChI

InChI=1S/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2

Property Name	Value
Molecular Formula	C16H19NO
Molecular Weight	241.33
AlogP	3.11
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	21.26
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H19NO

Molecular Weight

241.33

AlogP

3.11

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

21.26

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

18.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family	-	5.9-6	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family

5.9-6

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	5.9-6	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

5.9-6

Resources	Reference
ChEMBL	CHEMBL471036
DrugBank	DB15038
FDA SRS	9980ST005G
PubChem	65650
SureChEMBL	SCHEMBL119884
ZINC	ZINC000000003647

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

ZINC

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

LITOXETINE

Structure

Physicochemical Descriptors

Pharmacology

Cross References