EcoDrugPlus


Synonyms	Deanol Deanol aceglumate Deanol aceglutamate Dimethyl mea NSC-2652 Oristar dmae
Status
Molecule Category	Salt-form
UNII	2PP737Z523

Synonyms

Deanol

Deanol aceglumate

Deanol aceglutamate

Dimethyl mea

NSC-2652

Oristar dmae

Status

Molecule Category

Salt-form

UNII

2PP737Z523


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


InChI Key	WKAVKKUXZAWHDM-UHFFFAOYSA-N
Smiles	CC(=O)NC(CCC(=O)O)C(=O)O.CN(C)CCO
InChI	InChI=1S/C7H11NO5.C4H11NO/c1-4(9)8-5(7(12)13)2-3-6(10)11;1-5(2)3-4-6/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13);6H,3-4H2,1-2H3

InChI Key

WKAVKKUXZAWHDM-UHFFFAOYSA-N

Smiles

CC(=O)NC(CCC(=O)O)C(=O)O.CN(C)CCO

InChI

InChI=1S/C7H11NO5.C4H11NO/c1-4(9)8-5(7(12)13)2-3-6(10)11;1-5(2)3-4-6/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13);6H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C11H22N2O6
Molecular Weight	278.3
AlogP	-0.56
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	103.7
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H22N2O6

Molecular Weight

278.3

AlogP

-0.56

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

103.7

Molecular species

ACID

Aromatic Rings

0.0

Heavy Atoms

13.0

Resources	Reference
ChEMBL	CHEMBL3833347
FDA SRS	2PP737Z523
PubChem	71125

Resources

Reference

ChEMBL

CHEMBL3833347

FDA SRS

2PP737Z523

PubChem

71125


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).

DEANOL ACEGLUMATE

Structure

Physicochemical Descriptors

Cross References