Molecule

1-Methyl-2-pyrrolidinone

AlkaPlorer ID: AK023688

Synonym: N-Methylpyrrolidone

IUPAC Name: 1-methylpyrrolidin-2-one

Structure

SMILES: CN1CCCC1=O

InChI: InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3

InChIKey: SECXISVLQFMRJM-UHFFFAOYSA-N

Reference

Components of essential oil from the root of Glycyrrhiza glabra.

PubChem CID: 13387

CAS: 872-50-4

LOTUS: LTS0173799

SuperNatural Ⅲ: SN0342995

NPASS: NPC234196

COCONUT: CNP0203476

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Alternaria tenuissima	Alternaria	Pleosporaceae	Pleosporales	Dothideomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 99.133

TPSA？: 20.31

MolLogP？: 0.2385999999999999

Number of H-Donors: 0

Number of H-Acceptors: 1

RingCount: 1

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	A549	Activity	39.3	%	10.1016/j.bmcl.2017.12.019
Homo sapiens	A549	Activity	98.6	%	10.1016/j.bmcl.2017.12.019
Homo sapiens	A549	Activity	99.4	%	10.1016/j.bmcl.2017.12.019
Homo sapiens	A549	Activity	102.5	%	10.1016/j.bmcl.2017.12.019
Homo sapiens	Bromodomain adjacent to zinc finger domain protein 2B	IC50	34000000.0	nM	10.1021/jm200640v
Homo sapiens	Bromodomain-containing protein 2	Activity	5.0	%	10.1021/jm201320w
Homo sapiens	Bromodomain-containing protein 2	IC50	9000000.0	nM	10.1021/acs.jmedchem.1c00787
Homo sapiens	Bromodomain-containing protein 2	Inhibition	5.0	%	10.1021/jm201320w
Homo sapiens	Bromodomain-containing protein 3	Activity	5.0	%	10.1021/jm201320w
Homo sapiens	Bromodomain-containing protein 3	Inhibition	5.0	%	10.1021/jm201320w
Homo sapiens	Bromodomain-containing protein 4	Activity	5.0	%	10.1021/jm201320w
Homo sapiens	Bromodomain-containing protein 4	IC50	2660000.0	nM	10.1016/j.bmc.2019.115157
Homo sapiens	Bromodomain-containing protein 4	IC50	6000000.0	nM	10.1021/acs.jmedchem.1c00787
Homo sapiens	Bromodomain-containing protein 4	IC50	6000000.0	nM	10.1039/C3MD00291H
Homo sapiens	Bromodomain-containing protein 4	Inhibition	5.0	%	10.1021/jm201320w
Homo sapiens	CREB-binding protein	IC50	2300000.0	nM	10.1021/jm200640v
Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	400000.0	nM	10.1021/np800097t
None	ADMET	kOH	3.07	M-1 s-1	10.1021/jm0111245
None	Erythroleukemia cell line	Benzidine positive cells	87.0	%	10.1021/jm00141a016
None	Erythroleukemia cell line	Cell growth	83.0	%	10.1021/jm00141a016
None	Erythroleukemia cell line	Cell growth	97.0	%	10.1021/jm00141a016
None	Erythroleukemia cell line	Concentration	10.0	mM	10.1021/jm00141a016

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT010543	CN1CCCC1=O>>CNCCCC(=O)O	RXN-19382