N-METHYL-2-PYRROLIDONE

General Information

From www.fda.gov

2D Structure
CID	13387
IUPAC Name	1-methylpyrrolidin-2-one
InChI	InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3
InChI Key	SECXISVLQFMRJM-UHFFFAOYSA-N
Canonical SMILES	CN1CCCC1=O
Molecular Formula	C5H9NO
Wikipedia	methylpyrrolidone

From Pubchem

Property Name	Property Value
Molecular Weight	99.133
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Complexity	90.1
CACTVS Substructure Key Fingerprint	A A A D c c B i I A A A A A A A A A A A A A A A A A A A A W A A A A A A A A A A A A A A A A A A A A A A H g A A A A A A C A D B g A Q C A A M A A A A I A A E Q E A A A A A A A A A A A A A E I A A A A A B A A g A A E A A A A B g C A A A A E A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	20.3
Monoisotopic Mass	99.068
Exact Mass	99.068
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	7
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

From Pubchem

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9988
Human Intestinal Absorption	HIA+	0.9944
Caco-2 Permeability	Caco2+	0.7383
P-glycoprotein Substrate	Non-substrate	0.5505
P-glycoprotein Inhibitor	Non-inhibitor	0.8056
P-glycoprotein Inhibitor	Non-inhibitor	0.9884
Renal Organic Cation Transporter	Inhibitor	0.5252
Distribution
Subcellular localization	Lysosome	0.5917
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7892
CYP450 2D6 Substrate	Non-substrate	0.6873
CYP450 3A4 Substrate	Substrate	0.6674
CYP450 1A2 Inhibitor	Non-inhibitor	0.7867
CYP450 2C9 Inhibitor	Non-inhibitor	0.8073
CYP450 2D6 Inhibitor	Non-inhibitor	0.8028
CYP450 2C19 Inhibitor	Non-inhibitor	0.7352
CYP450 3A4 Inhibitor	Non-inhibitor	0.9833
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9828
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9157
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9227
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.9468
Fish Toxicity	Low FHMT	0.9703
Tetrahymena Pyriformis Toxicity	Low TPT	0.9666
Honey Bee Toxicity	Low HBT	0.7637
Biodegradation	Ready biodegradable	0.7561
Acute Oral Toxicity	III	0.7742
Carcinogenicity (Three-class)	Non-required	0.6942

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	0.9373	LogS
Caco-2 Permeability	1.5077	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4353	LD50, mol/kg
Fish Toxicity	2.3301	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.6342	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyrrolidines
Subclass	N-alkylpyrrolidines
Intermediate Tree Nodes	Not available
Direct Parent	N-alkylpyrrolidines
Alternative Parents	Organopnictogen compounds Pyrrolidine-2-ones Hydrocarbon derivatives Lactams Organic oxides Azacyclic compounds Carbonyl compounds Organonitrogen compounds Tertiary carboxylic acid amides
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as n-alkylpyrrolidines. These are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

From ClassyFire