EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0PG3PMK9YA

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0PG3PMK9YA


InChI Key	PIKMDZDCXCAPEF-UHFFFAOYSA-N
Smiles	COc1ccc(cc1OC)C(O)CN2CCN(CC2)C(c3ccccc3)c4ccccc4
InChI	InChI=1S/C27H32N2O3/c1-31-25-14-13-23(19-26(25)32-2)24(30)20-28-15-17-29(18-16-28)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19,24,27,30H,15-18,20H2,1-2H3

InChI Key

PIKMDZDCXCAPEF-UHFFFAOYSA-N

Smiles

COc1ccc(cc1OC)C(O)CN2CCN(CC2)C(c3ccccc3)c4ccccc4

InChI

InChI=1S/C27H32N2O3/c1-31-25-14-13-23(19-26(25)32-2)24(30)20-28-15-17-29(18-16-28)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19,24,27,30H,15-18,20H2,1-2H3

Property Name	Value
Molecular Formula	C27H32N2O3
Molecular Weight	432.24
AlogP	4.14
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	45.17
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C27H32N2O3

Molecular Weight

432.24

AlogP

4.14

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

45.17

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	128229-52-7
NORMAN SUSDAT
FDA SRS	0PG3PMK9YA

Resources

Reference

CAS NUMBER

128229-52-7

NORMAN SUSDAT

FDA SRS

0PG3PMK9YA

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...

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Last update: Monday, 3 November 2025

TAMOLARIZINE

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Physicochemical Descriptors

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