EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6EMF80C55F

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6EMF80C55F


InChI Key	OMMYLOLVPCCZQZ-UHFFFAOYSA-N
Smiles	CNC1CCc2c(C1)ccc(OC(=O)C(C)C)c2OC(=O)C(C)C
InChI	InChI=1S/C19H27NO4/c1-11(2)18(21)23-16-9-6-13-10-14(20-5)7-8-15(13)17(16)24-19(22)12(3)4/h6,9,11-12,14,20H,7-8,10H2,1-5H3

InChI Key

OMMYLOLVPCCZQZ-UHFFFAOYSA-N

Smiles

CNC1CCc2c(C1)ccc(OC(=O)C(C)C)c2OC(=O)C(C)C

InChI

InChI=1S/C19H27NO4/c1-11(2)18(21)23-16-9-6-13-10-14(20-5)7-8-15(13)17(16)24-19(22)12(3)4/h6,9,11-12,14,20H,7-8,10H2,1-5H3

Property Name	Value
Molecular Formula	C19H27N1O4
Molecular Weight	333.19
AlogP	2.89
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	64.63
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H27N1O4

Molecular Weight

333.19

AlogP

2.89

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

64.63

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	90060-42-7
NORMAN SUSDAT
FDA SRS	6EMF80C55F

Resources

Reference

CAS NUMBER

90060-42-7

NORMAN SUSDAT

FDA SRS

6EMF80C55F

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

NOLOMIROLE

Structure

Physicochemical Descriptors

Cross References