EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7AM2J46Z1Y

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7AM2J46Z1Y


InChI Key	DHSSDEDRBUKTQY-UHFFFAOYSA-N
Smiles	Nc1sc2CCN(CCc2n1)CC=C
InChI	InChI=1S/C10H15N3S/c1-2-5-13-6-3-8-9(4-7-13)14-10(11)12-8/h2H,1,3-7H2,(H2,11,12)

InChI Key

DHSSDEDRBUKTQY-UHFFFAOYSA-N

Smiles

Nc1sc2CCN(CCc2n1)CC=C

InChI

InChI=1S/C10H15N3S/c1-2-5-13-6-3-8-9(4-7-13)14-10(11)12-8/h2H,1,3-7H2,(H2,11,12)

Property Name	Value
Molecular Formula	C10H15N3S1
Molecular Weight	209.1
AlogP	1.14
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	42.88
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H15N3S1

Molecular Weight

209.1

AlogP

1.14

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

42.88

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	101626-70-4
NORMAN SUSDAT
FDA SRS	7AM2J46Z1Y

Resources

Reference

CAS NUMBER

101626-70-4

NORMAN SUSDAT

FDA SRS

7AM2J46Z1Y

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

TALIPEXOLE

Structure

Physicochemical Descriptors

Cross References