2-Acetyl-5-methylpyrrole

Chemical name	2-Acetyl-5-methylpyrrole
CAS number	6982-72-5
Flavouring type	substances
FL No.	14.085
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	13220327
IUPAC Name	1-(5-methyl-1H-pyrrol-2-yl)ethanone
InChI	InChI=1S/C7H9NO/c1-5-3-4-7(8-5)6(2)9/h3-4,8H,1-2H3
InChI Key	VODXUZDKSDHLHT-UHFFFAOYSA-N
Canonical SMILES	CC1=CC=C(N1)C(=O)C
Molecular Formula	C7H9NO

From Pubchem

Property Name	Property Value
Molecular Weight	123.155
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Complexity	122.0
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 B g A A A H g A Q A A A A C A y B l g A y g J L J k A C o A a R y R A C C g C A n A i A I m S G w Z N g I I P L A l b G E A Q h g k A D I y Y c Y i Q A Q 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	32.9
Monoisotopic Mass	123.068
Exact Mass	123.068
XLogP3	None
XLogP3-AA	1.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
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

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9909
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6774
P-glycoprotein Substrate	Non-substrate	0.7951
P-glycoprotein Inhibitor	Non-inhibitor	0.9562
P-glycoprotein Inhibitor	Non-inhibitor	0.9303
Renal Organic Cation Transporter	Non-inhibitor	0.8624
Distribution
Subcellular localization	Mitochondria	0.5528
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8110
CYP450 2D6 Substrate	Non-substrate	0.8848
CYP450 3A4 Substrate	Non-substrate	0.7161
CYP450 1A2 Inhibitor	Inhibitor	0.6471
CYP450 2C9 Inhibitor	Non-inhibitor	0.9035
CYP450 2D6 Inhibitor	Non-inhibitor	0.8491
CYP450 2C19 Inhibitor	Non-inhibitor	0.7241
CYP450 3A4 Inhibitor	Non-inhibitor	0.9580
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6841
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9576
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9478
AMES Toxicity	AMES toxic	0.5385
Carcinogens	Non-carcinogens	0.8513
Fish Toxicity	Low FHMT	0.7928
Tetrahymena Pyriformis Toxicity	High TPT	0.5823
Honey Bee Toxicity	Low HBT	0.5000
Biodegradation	Ready biodegradable	0.7029
Acute Oral Toxicity	III	0.5074
Carcinogenicity (Three-class)	Non-required	0.5341

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.5685	LogS
Caco-2 Permeability	1.3621	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4680	LD50, mol/kg
Fish Toxicity	2.3865	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.3177	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Aryl ketones
Direct Parent	Aryl alkyl ketones
Alternative Parents	Organonitrogen compounds Hydrocarbon derivatives Substituted pyrroles Organic oxides Heteroaromatic compounds Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aryl alkyl ketone - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.