EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1WAM1OQ30B
EPA CompTox	DTXSID7048538

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1WAM1OQ30B

EPA CompTox

DTXSID7048538


InChI Key	NPGNOVNWUSPMDP-HLLBOEOZSA-N
Smiles	CC(C)(C)C(=O)OCOC(=O)C1N2[C@H](SC1(C)C)[C@H](N=CN1CCCCCC1)C2=O
InChI	InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15+,17-/m1/s1

InChI Key

NPGNOVNWUSPMDP-HLLBOEOZSA-N

Smiles

CC(C)(C)C(=O)OCOC(=O)C1N2[C@H](SC1(C)C)[C@H](N=CN1CCCCCC1)C2=O

InChI

InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15+,17-/m1/s1

Property Name	Value
Molecular Formula	C21H33N3O5S1
Molecular Weight	439.21
AlogP	2.41
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	5.0
Polar Surface Area	88.51
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C21H33N3O5S1

Molecular Weight

439.21

AlogP

2.41

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

5.0

Polar Surface Area

88.51

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	32886-97-8
NORMAN SUSDAT
FDA SRS	1WAM1OQ30B
PubChem	115163
ChemSpider	16735658.0

Resources

Reference

CAS NUMBER

32886-97-8

NORMAN SUSDAT

FDA SRS

1WAM1OQ30B

PubChem

115163

ChemSpider

16735658.0

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

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Structure

Physicochemical Descriptors

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