EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P18SPA8N0K
EPA CompTox	DTXSID70928580

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P18SPA8N0K

EPA CompTox

DTXSID70928580


InChI Key	XJLATMLVMSFZBN-VYDXJSESSA-N
Smiles	CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO
InChI	InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1

InChI Key

XJLATMLVMSFZBN-VYDXJSESSA-N

Smiles

CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO

InChI

InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1

Property Name	Value
Molecular Formula	C19H35N3O5
Molecular Weight	385.26
AlogP	2.88
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	11.0
Polar Surface Area	125.95
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C19H35N3O5

Molecular Weight

385.26

AlogP

2.88

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

11.0

Polar Surface Area

125.95

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	13434-13-4
NORMAN SUSDAT
FDA SRS	P18SPA8N0K
PubChem	443600
ChemSpider	391756.0

Resources

Reference

CAS NUMBER

13434-13-4

NORMAN SUSDAT

FDA SRS

P18SPA8N0K

PubChem

443600

ChemSpider

391756.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ACTINONIN

Structure

Physicochemical Descriptors

Cross References