4-Acetylpyridine

Chemical name	4-Acetylpyridine
CAS number	1122-54-9
Flavouring type	substances
FL No.	14.089
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	14282
IUPAC Name	1-pyridin-4-ylethanone
InChI	InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3
InChI Key	WMQUKDQWMMOHSA-UHFFFAOYSA-N
Canonical SMILES	CC(=O)C1=CC=NC=C1
Molecular Formula	C7H7NO
Wikipedia	4-acetylpyridine

From Pubchem

Property Name	Property Value
Molecular Weight	121.139
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	106.0
CACTVS Substructure Key Fingerprint	A A A D c Y B i I 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 s A A A A A A A A A A A B g A A A H g A A A A A A D A T B m g Q + g J I I E A C o A r B 3 R A C C g C A 1 A i A I 2 C E 4 Z N g I I H L A l Z G E I Q h g g A D I y Y Y U A A A K 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	30.0
Monoisotopic Mass	121.053
Exact Mass	121.053
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+	0.9862
Human Intestinal Absorption	HIA+	0.9958
Caco-2 Permeability	Caco2+	0.9137
P-glycoprotein Substrate	Non-substrate	0.7603
P-glycoprotein Inhibitor	Non-inhibitor	0.9708
P-glycoprotein Inhibitor	Non-inhibitor	0.9899
Renal Organic Cation Transporter	Non-inhibitor	0.8211
Distribution
Subcellular localization	Mitochondria	0.7853
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8196
CYP450 2D6 Substrate	Non-substrate	0.9162
CYP450 3A4 Substrate	Non-substrate	0.7777
CYP450 1A2 Inhibitor	Inhibitor	0.8120
CYP450 2C9 Inhibitor	Non-inhibitor	0.9109
CYP450 2D6 Inhibitor	Non-inhibitor	0.9228
CYP450 2C19 Inhibitor	Non-inhibitor	0.7438
CYP450 3A4 Inhibitor	Non-inhibitor	0.7811
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7902
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8962
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9541
AMES Toxicity	Non AMES toxic	0.9435
Carcinogens	Non-carcinogens	0.8610
Fish Toxicity	Low FHMT	0.9027
Tetrahymena Pyriformis Toxicity	High TPT	0.5703
Honey Bee Toxicity	High HBT	0.5157
Biodegradation	Ready biodegradable	0.8768
Acute Oral Toxicity	II	0.7143
Carcinogenicity (Three-class)	Non-required	0.6357

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	1.0023	LogS
Caco-2 Permeability	1.9455	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2196	LD50, mol/kg
Fish Toxicity	2.3502	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.6189	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	Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Heteroaromatic compounds Pyridines and derivatives Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aryl alkyl ketone - Pyridine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen 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.