EcoDrugPlus


Keyword(s):	Indoor Environment Substances
Molecule Category	Free-form
EPA CompTox	DTXSID60432404

Keyword(s):

Indoor Environment Substances

Molecule Category

Free-form

EPA CompTox

DTXSID60432404


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	FBOUYBDGKBSUES-UHFFFAOYSA-N
Smiles	O=C(OC1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1
InChI	InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2

InChI Key

FBOUYBDGKBSUES-UHFFFAOYSA-N

Smiles

O=C(OC1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1

InChI

InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2

Property Name	Value
Molecular Formula	C23H26N2O2
Molecular Weight	362.2
AlogP	3.86
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	32.78
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C23H26N2O2

Molecular Weight

362.2

AlogP

3.86

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

2.0

Polar Surface Area

32.78

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	180468-39-7
NORMAN SUSDAT
PubChem	9885319
ChemSpider	8060993.0

Resources

Reference

CAS NUMBER

180468-39-7

NORMAN SUSDAT

PubChem

9885319

ChemSpider

8060993.0


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

1-AZABICYCLO[2.2.2]OCTAN-3-YL 1-PHENYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXYLATE (AGN-PC-00BQTH)

Structure

Physicochemical Descriptors

Cross References