EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60468349

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60468349


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


InChI Key	NQTMRZNYLIGQCF-UHFFFAOYSA-N
Smiles	CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CC4CCOCC4)C
InChI	InChI=1S/C22H29NO2/c1-21(2)20(22(21,3)4)19(24)17-14-23(13-15-9-11-25-12-10-15)18-8-6-5-7-16(17)18/h5-8,14-15,20H,9-13H2,1-4H3

InChI Key

NQTMRZNYLIGQCF-UHFFFAOYSA-N

Smiles

CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CC4CCOCC4)C

InChI

InChI=1S/C22H29NO2/c1-21(2)20(22(21,3)4)19(24)17-14-23(13-15-9-11-25-12-10-15)18-8-6-5-7-16(17)18/h5-8,14-15,20H,9-13H2,1-4H3

Property Name	Value
Molecular Formula	C22H29N1O2
Molecular Weight	339.22
AlogP	4.93
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	31.23
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H29N1O2

Molecular Weight

339.22

AlogP

4.93

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

4.0

Polar Surface Area

31.23

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	895155-57-4
NORMAN SUSDAT
PubChem	11544639
ChemSpider	9719418.0

Resources

Reference

CAS NUMBER

895155-57-4

NORMAN SUSDAT

PubChem

11544639

ChemSpider

9719418.0


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-[(OXAN-4-YL)METHYL]-1H-INDOL-3-YL}(2,2,3,3-TETRAMETHYLCYCLOPROPYL)METHANONE

Structure

Physicochemical Descriptors

Cross References