4-Phenylbutan-2-one

Chemical name	4-Phenylbutan-2-one
CAS number	2550-26-7
COE number	11182
Flavouring type	substances
FL No.	07.194
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	17355
IUPAC Name	4-phenylbutan-2-one
InChI	InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChI Key	AKGGYBADQZYZPD-UHFFFAOYSA-N
Canonical SMILES	CC(=O)CCC1=CC=CC=C1
Molecular Formula	C10H12O
Wikipedia	4-phenyl-2-butanone

From Pubchem

Property Name	Property Value
Molecular Weight	148.205
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Complexity	123.0
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 E 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	148.089
Exact Mass	148.089
XLogP3	None
XLogP3-AA	1.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9861
Human Intestinal Absorption	HIA+	0.9967
Caco-2 Permeability	Caco2+	0.9200
P-glycoprotein Substrate	Non-substrate	0.6616
P-glycoprotein Inhibitor	Non-inhibitor	0.8965
P-glycoprotein Inhibitor	Non-inhibitor	0.9443
Renal Organic Cation Transporter	Non-inhibitor	0.7796
Distribution
Subcellular localization	Mitochondria	0.5373
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7619
CYP450 2D6 Substrate	Non-substrate	0.8332
CYP450 3A4 Substrate	Non-substrate	0.6961
CYP450 1A2 Inhibitor	Inhibitor	0.7804
CYP450 2C9 Inhibitor	Non-inhibitor	0.9553
CYP450 2D6 Inhibitor	Non-inhibitor	0.9510
CYP450 2C19 Inhibitor	Non-inhibitor	0.8346
CYP450 3A4 Inhibitor	Non-inhibitor	0.9520
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8047
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7693
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9234
AMES Toxicity	Non AMES toxic	0.9445
Carcinogens	Non-carcinogens	0.7048
Fish Toxicity	High FHMT	0.7490
Tetrahymena Pyriformis Toxicity	High TPT	0.8717
Honey Bee Toxicity	High HBT	0.6493
Biodegradation	Ready biodegradable	0.7972
Acute Oral Toxicity	III	0.8761
Carcinogenicity (Three-class)	Non-required	0.7026

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.2816	LogS
Caco-2 Permeability	2.0093	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6975	LD50, mol/kg
Fish Toxicity	1.0715	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.2576	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzene and substituted derivatives
Alternative Parents	Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Monocyclic benzene moiety - 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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.