EcoDrugPlus


Synonyms	Apo-trihex NSC-12268 Trihexyphenidyl
Status
Molecule Category	Free-form
ATC	N04AA01
UNII	6RC5V8B7PO
EPA CompTox	DTXSID4023705


InChI Key	HWHLPVGTWGOCJO-UHFFFAOYSA-N
Smiles	OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
InChI	InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2

Property Name	Value
Molecular Formula	C20H31NO
Molecular Weight	301.47
AlogP	4.33
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	23.47
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	22.0

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	-	-	-	-	79.4

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	-	79.4
Rattus norvegicus	-	-	-	1.5	-

Resources	Reference
ChEBI	9720
ChEMBL	CHEMBL1490
DrugBank	DB00376
DrugCentral	2745
FDA SRS	6RC5V8B7PO
Human Metabolome Database	HMDB0014520
Guide to Pharmacology	7315
KEGG	C07171
PharmGKB	PA164747026
PubChem	5572
SureChEMBL	SCHEMBL34645

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

TRIHEXYPHENIDYL

Structure

Physicochemical Descriptors

Pharmacology

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