EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FMS4X67Q96

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FMS4X67Q96


InChI Key	JMRABJSNOPQDJB-UHFFFAOYSA-N
Smiles	COC(=O)C1=C(C)NC(=C(C1c2cc(ccc2F)[N+]([O-])=O)C(=O)OCC(C)(C)CN(C)Cc3ccccc3)C
InChI	InChI=1S/C29H34FN3O6/c1-18-24(27(34)38-6)26(22-14-21(33(36)37)12-13-23(22)30)25(19(2)31-18)28(35)39-17-29(3,4)16-32(5)15-20-10-8-7-9-11-20/h7-14,24,26H,15-17H2,1-6H3

InChI Key

JMRABJSNOPQDJB-UHFFFAOYSA-N

Smiles

COC(=O)C1=C(C)NC(=C(C1c2cc(ccc2F)[N+]([O-])=O)C(=O)OCC(C)(C)CN(C)Cc3ccccc3)C

InChI

InChI=1S/C29H34FN3O6/c1-18-24(27(34)38-6)26(22-14-21(33(36)37)12-13-23(22)30)25(19(2)31-18)28(35)39-17-29(3,4)16-32(5)15-20-10-8-7-9-11-20/h7-14,24,26H,15-17H2,1-6H3

Property Name	Value
Molecular Formula	C29H34F1N3O6
Molecular Weight	539.24
AlogP	5.06
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	10.0
Polar Surface Area	111.34
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C29H34F1N3O6

Molecular Weight

539.24

AlogP

5.06

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

10.0

Polar Surface Area

111.34

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	96515-73-0
NORMAN SUSDAT
FDA SRS	FMS4X67Q96

Resources

Reference

CAS NUMBER

96515-73-0

NORMAN SUSDAT

FDA SRS

FMS4X67Q96

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

PALONIDIPINE

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Physicochemical Descriptors

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