1-Phenylpropan-2-one

Chemical name	1-Phenylpropan-2-one
CAS number	103-79-7
COE number	11042
Flavouring type	substances
FL No.	07.195
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	7678
IUPAC Name	1-phenylpropan-2-one
InChI	InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChI Key	QCCDLTOVEPVEJK-UHFFFAOYSA-N
Canonical SMILES	CC(=O)CC1=CC=CC=C1
Molecular Formula	C9H10O
Wikipedia	phenylacetone

From Pubchem

Property Name	Property Value
Molecular Weight	134.178
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Complexity	112.0
CACTVS Substructure Key Fingerprint	A A A D c c B w 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 w A A A A A A A A A A A B A A A A G g A A A A A A D A S A m A A y A I A A A A C I A q B S A A A C A A A g A A A I i A E A A I g I I D K A F R C A I A A g g A A I i A c I i I C O 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	17.1
Monoisotopic Mass	134.073
Exact Mass	134.073
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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+	0.9858
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.9152
P-glycoprotein Substrate	Non-substrate	0.7422
P-glycoprotein Inhibitor	Non-inhibitor	0.8969
P-glycoprotein Inhibitor	Non-inhibitor	0.9544
Renal Organic Cation Transporter	Non-inhibitor	0.8564
Distribution
Subcellular localization	Mitochondria	0.6334
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7868
CYP450 2D6 Substrate	Non-substrate	0.9070
CYP450 3A4 Substrate	Non-substrate	0.7516
CYP450 1A2 Inhibitor	Inhibitor	0.6775
CYP450 2C9 Inhibitor	Non-inhibitor	0.9458
CYP450 2D6 Inhibitor	Non-inhibitor	0.9407
CYP450 2C19 Inhibitor	Non-inhibitor	0.8482
CYP450 3A4 Inhibitor	Non-inhibitor	0.9471
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7842
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8512
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9498
AMES Toxicity	Non AMES toxic	0.9634
Carcinogens	Non-carcinogens	0.5404
Fish Toxicity	High FHMT	0.6488
Tetrahymena Pyriformis Toxicity	High TPT	0.9406
Honey Bee Toxicity	High HBT	0.6850
Biodegradation	Ready biodegradable	0.7743
Acute Oral Toxicity	III	0.8549
Carcinogenicity (Three-class)	Non-required	0.6601

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.8732	LogS
Caco-2 Permeability	1.9062	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0544	LD50, mol/kg
Fish Toxicity	1.0968	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.5154	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylpropanes
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropanes
Alternative Parents	Ketones Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.