EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3W85193GZ4

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3W85193GZ4


InChI Key	DVJCPEWCHQLAEH-GLHLOLHSSA-N
Smiles	CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1CCN(CC1)Cc2ccc3OCOc3c2
InChI	InChI=1S/C27H40N2O2/c1-22(2)7-5-8-23(3)9-6-10-24(4)13-14-28-15-17-29(18-16-28)20-25-11-12-26-27(19-25)31-21-30-26/h7,9,11-13,19H,5-6,8,10,14-18,20-21H2,1-4H3/b23-9+,24-13+

InChI Key

DVJCPEWCHQLAEH-GLHLOLHSSA-N

Smiles

CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1CCN(CC1)Cc2ccc3OCOc3c2

InChI

InChI=1S/C27H40N2O2/c1-22(2)7-5-8-23(3)9-6-10-24(4)13-14-28-15-17-29(18-16-28)20-25-11-12-26-27(19-25)31-21-30-26/h7,9,11-13,19H,5-6,8,10,14-18,20-21H2,1-4H3/b23-9+,24-13+

Property Name	Value
Molecular Formula	C27H40N2O2
Molecular Weight	424.31
AlogP	5.95
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	24.94
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C27H40N2O2

Molecular Weight

424.31

AlogP

5.95

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

24.94

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	56208-01-6
NORMAN SUSDAT
FDA SRS	3W85193GZ4

Resources

Reference

CAS NUMBER

56208-01-6

NORMAN SUSDAT

FDA SRS

3W85193GZ4

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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