EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	36NLI90E7T
EPA CompTox	DTXSID80168273

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

36NLI90E7T

EPA CompTox

DTXSID80168273


InChI Key	LVRLSYPNFFBYCZ-VGWMRTNUSA-N
Smiles	O=C(N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChI	InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1

InChI Key

LVRLSYPNFFBYCZ-VGWMRTNUSA-N

Smiles

O=C(N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1

InChI

InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1

Property Name	Value
Molecular Formula	C19H24N2O4S2
Molecular Weight	408.12
AlogP	2.78
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	90.2
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C19H24N2O4S2

Molecular Weight

408.12

AlogP

2.78

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

90.2

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	167305-00-2
NORMAN SUSDAT
FDA SRS	36NLI90E7T
PubChem	656629

Resources

Reference

CAS NUMBER

167305-00-2

NORMAN SUSDAT

FDA SRS

36NLI90E7T

PubChem

656629

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

OMAPATRILAT

Structure

Physicochemical Descriptors

Cross References