EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	695DKH33EI
EPA CompTox	DTXSID4023387

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

695DKH33EI

EPA CompTox

DTXSID4023387


InChI Key	PTGXAUBQBSGPKF-UHFFFAOYSA-N
Smiles	CC(CCc1ccccc1)NC(C)C(c2ccc(cc2)O)O
InChI	InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3

InChI Key

PTGXAUBQBSGPKF-UHFFFAOYSA-N

Smiles

CC(CCc1ccccc1)NC(C)C(c2ccc(cc2)O)O

InChI

InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3

Property Name	Value
Molecular Formula	C19H25N1O2
Molecular Weight	299.19
AlogP	3.43
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	52.49
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H25N1O2

Molecular Weight

299.19

AlogP

3.43

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

52.49

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	447-41-6
NORMAN SUSDAT
FDA SRS	695DKH33EI
PubChem	4567
ChemSpider	4407.0

Resources

Reference

CAS NUMBER

447-41-6

NORMAN SUSDAT

FDA SRS

695DKH33EI

PubChem

4567

ChemSpider

4407.0

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

NYLIDRIN

Structure

Physicochemical Descriptors

Cross References