EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2H3X1M329K

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2H3X1M329K


InChI Key	FJLRGFADCXTJNV-CAWMZFRYSA-N
Smiles	CC(NCCCCc1ccccc1)[C@@H](O)c2ccc3SCCc3c2
InChI	InChI=1S/C21H27NOS/c1-16(22-13-6-5-9-17-7-3-2-4-8-17)21(23)19-10-11-20-18(15-19)12-14-24-20/h2-4,7-8,10-11,15-16,21-23H,5-6,9,12-14H2,1H3/t16?,21-/m1/s1

InChI Key

FJLRGFADCXTJNV-CAWMZFRYSA-N

Smiles

CC(NCCCCc1ccccc1)[C@@H](O)c2ccc3SCCc3c2

InChI

InChI=1S/C21H27NOS/c1-16(22-13-6-5-9-17-7-3-2-4-8-17)21(23)19-10-11-20-18(15-19)12-14-24-20/h2-4,7-8,10-11,15-16,21-23H,5-6,9,12-14H2,1H3/t16?,21-/m1/s1

Property Name	Value
Molecular Formula	C21H27N1O1S1
Molecular Weight	341.18
AlogP	4.37
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	32.26
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H27N1O1S1

Molecular Weight

341.18

AlogP

4.37

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

32.26

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	63996-84-9
NORMAN SUSDAT
FDA SRS	2H3X1M329K

Resources

Reference

CAS NUMBER

63996-84-9

NORMAN SUSDAT

FDA SRS

2H3X1M329K

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

TIBALOSIN

Structure

Physicochemical Descriptors

Cross References