1-Phenylbutan-1-one

Chemical name	1-Phenylbutan-1-one
CAS number	495-40-9
Flavouring type	substances
FL No.	07.193
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	10315
IUPAC Name	1-phenylbutan-1-one
InChI	InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
InChI Key	FFSAXUULYPJSKH-UHFFFAOYSA-N
Canonical SMILES	CCCC(=O)C1=CC=CC=C1
Molecular Formula	C10H12O
Wikipedia	butyrophenone

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 k A A A I i A E A A M g I I D K A F R C A I Q A g g A A I i Y 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
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+	0.9801
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.9149
P-glycoprotein Substrate	Non-substrate	0.6861
P-glycoprotein Inhibitor	Non-inhibitor	0.8468
P-glycoprotein Inhibitor	Non-inhibitor	0.9320
Renal Organic Cation Transporter	Non-inhibitor	0.8441
Distribution
Subcellular localization	Mitochondria	0.4599
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8022
CYP450 2D6 Substrate	Non-substrate	0.8815
CYP450 3A4 Substrate	Non-substrate	0.7167
CYP450 1A2 Inhibitor	Inhibitor	0.7871
CYP450 2C9 Inhibitor	Non-inhibitor	0.9252
CYP450 2D6 Inhibitor	Non-inhibitor	0.9483
CYP450 2C19 Inhibitor	Non-inhibitor	0.7781
CYP450 3A4 Inhibitor	Non-inhibitor	0.9572
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7044
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7601
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9136
AMES Toxicity	Non AMES toxic	0.9600
Carcinogens	Non-carcinogens	0.6002
Fish Toxicity	High FHMT	0.5539
Tetrahymena Pyriformis Toxicity	High TPT	0.9866
Honey Bee Toxicity	High HBT	0.6606
Biodegradation	Ready biodegradable	0.8511
Acute Oral Toxicity	III	0.8525
Carcinogenicity (Three-class)	Non-required	0.6158

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.8991	LogS
Caco-2 Permeability	2.0472	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8887	LD50, mol/kg
Fish Toxicity	1.4962	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3353	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Aryl ketones - Phenylketones
Direct Parent	Alkyl-phenylketones
Alternative Parents	Aryl alkyl ketones Hydrocarbon derivatives Butyrophenones Organic oxides Benzoyl derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Alkyl-phenylketone - Butyrophenone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.