EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60893657

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60893657


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


InChI Key	GQHMNZGZXHZLEN-UHFFFAOYSA-N
Smiles	N#CC1CCCC2OCC(N12)c1ccccc1
InChI	InChI=1S/C14H16N2O/c15-9-12-7-4-8-14-16(12)13(10-17-14)11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-8,10H2

InChI Key

GQHMNZGZXHZLEN-UHFFFAOYSA-N

Smiles

N#CC1CCCC2OCC(N12)c1ccccc1

InChI

InChI=1S/C14H16N2O/c15-9-12-7-4-8-14-16(12)13(10-17-14)11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-8,10H2

Property Name	Value
Molecular Formula	C14H16N2O1
Molecular Weight	228.13
AlogP	2.46
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	36.26
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H16N2O1

Molecular Weight

228.13

AlogP

2.46

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

1.0

Polar Surface Area

36.26

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	106565-71-3
NORMAN SUSDAT
PubChem	435740
ChemSpider	385364.0

Resources

Reference

CAS NUMBER

106565-71-3

NORMAN SUSDAT

PubChem

435740

ChemSpider

385364.0


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).

(+)-2-CYANO-6-PHENYLOXAZOLOPIPERIDINE

Structure

Physicochemical Descriptors

Cross References