1-(3,5-Dimethoxy-4-hydroxyphenyl)propan-1-one

Chemical name	1-(3,5-Dimethoxy-4-hydroxyphenyl)propan-1-one
CAS number	5650-43-1
COE number	11106
Flavouring type	substances
FL No.	07.154
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	79735
IUPAC Name	1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one
InChI	InChI=1S/C11H14O4/c1-4-8(12)7-5-9(14-2)11(13)10(6-7)15-3/h5-6,13H,4H2,1-3H3
InChI Key	CXCPJZXJNRBTGF-UHFFFAOYSA-N
Canonical SMILES	CCC(=O)C1=CC(=C(C(=C1)OC)O)OC
Molecular Formula	C11H14O4

From Pubchem

Property Name	Property Value
Molecular Weight	210.229
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Complexity	203.0
CACTVS Substructure Key Fingerprint	A A A D c c B w 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 w A A A A A A A A A A A B A A A A G g A A C A A A D A S A m A I y B o A A B g C I A q B S A A A C C A A k I A A A i A E G i M g N J z K G N R q A c S M l w B U L u Y e K 7 L z O I A A B C A A A Q A B A A A I Q A A C A A A A A A A A A A A = =
Topological Polar Surface Area	55.8
Monoisotopic Mass	210.089
Exact Mass	210.089
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
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+	0.7666
Human Intestinal Absorption	HIA+	0.9845
Caco-2 Permeability	Caco2+	0.7836
P-glycoprotein Substrate	Non-substrate	0.6025
P-glycoprotein Inhibitor	Non-inhibitor	0.5825
P-glycoprotein Inhibitor	Non-inhibitor	0.7559
Renal Organic Cation Transporter	Non-inhibitor	0.9175
Distribution
Subcellular localization	Mitochondria	0.8917
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8160
CYP450 2D6 Substrate	Non-substrate	0.7984
CYP450 3A4 Substrate	Non-substrate	0.5607
CYP450 1A2 Inhibitor	Non-inhibitor	0.6304
CYP450 2C9 Inhibitor	Non-inhibitor	0.9612
CYP450 2D6 Inhibitor	Non-inhibitor	0.8344
CYP450 2C19 Inhibitor	Inhibitor	0.5502
CYP450 3A4 Inhibitor	Non-inhibitor	0.8610
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7690
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9569
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9479
AMES Toxicity	Non AMES toxic	0.8865
Carcinogens	Non-carcinogens	0.7948
Fish Toxicity	High FHMT	0.7611
Tetrahymena Pyriformis Toxicity	High TPT	0.9929
Honey Bee Toxicity	High HBT	0.7948
Biodegradation	Not ready biodegradable	0.6045
Acute Oral Toxicity	III	0.6521
Carcinogenicity (Three-class)	Non-required	0.6737

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.3350	LogS
Caco-2 Permeability	1.0673	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3484	LD50, mol/kg
Fish Toxicity	1.1432	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4259	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	Alkyl aryl ethers Phenylpropanes Aryl alkyl ketones Hydrocarbon derivatives Organic oxides Dimethoxybenzenes Anisoles Phenoxy compounds Methoxyphenols Benzoyl derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Alkyl-phenylketone - Methoxyphenol - Dimethoxybenzene - M-dimethoxybenzene - Phenylpropane - Aryl alkyl ketone - Phenol ether - Phenoxy compound - Benzoyl - Anisole - Methoxybenzene - Alkyl aryl ether - Phenol - Benzenoid - Monocyclic benzene moiety - Ether - Hydrocarbon derivative - Organic oxide - 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.