p-Methoxyphenylacetaldehyde

Chemical name	p-Methoxyphenylacetaldehyde
CAS number	5703-26-4
Flavouring type	substances
FL No.	05.159
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	79782
IUPAC Name	2-(4-methoxyphenyl)acetaldehyde
InChI	InChI=1S/C9H10O2/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5,7H,6H2,1H3
InChI Key	NRIVMXXOUOBRAG-UHFFFAOYSA-N
Canonical SMILES	COC1=CC=C(C=C1)CC=O
Molecular Formula	C9H10O2

From Pubchem

Property Name	Property Value
Molecular Weight	150.177
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Complexity	115.0
CACTVS Substructure Key Fingerprint	A A A D c c B w M 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 g m A I y B o A A B A C I A i h S g A A C C A A g I A A I i A E G C I g M J j K E N R q A M C A k w B E I q A e I y I C O I A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	26.3
Monoisotopic Mass	150.068
Exact Mass	150.068
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+	0.9172
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8994
P-glycoprotein Substrate	Non-substrate	0.7347
P-glycoprotein Inhibitor	Non-inhibitor	0.8410
P-glycoprotein Inhibitor	Non-inhibitor	0.9102
Renal Organic Cation Transporter	Non-inhibitor	0.8218
Distribution
Subcellular localization	Mitochondria	0.9004
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7779
CYP450 2D6 Substrate	Non-substrate	0.8464
CYP450 3A4 Substrate	Non-substrate	0.6293
CYP450 1A2 Inhibitor	Inhibitor	0.7966
CYP450 2C9 Inhibitor	Non-inhibitor	0.9461
CYP450 2D6 Inhibitor	Non-inhibitor	0.9483
CYP450 2C19 Inhibitor	Non-inhibitor	0.5281
CYP450 3A4 Inhibitor	Non-inhibitor	0.9420
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7322
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7906
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9654
AMES Toxicity	Non AMES toxic	0.9541
Carcinogens	Non-carcinogens	0.7761
Fish Toxicity	High FHMT	0.6447
Tetrahymena Pyriformis Toxicity	High TPT	0.9527
Honey Bee Toxicity	High HBT	0.8443
Biodegradation	Ready biodegradable	0.7687
Acute Oral Toxicity	III	0.8704
Carcinogenicity (Three-class)	Non-required	0.5268

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.8680	LogS
Caco-2 Permeability	1.5269	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7118	LD50, mol/kg
Fish Toxicity	1.0063	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1270	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylacetaldehydes
Intermediate Tree Nodes	Not available
Direct Parent	Phenylacetaldehydes
Alternative Parents	Alkyl aryl ethers Alpha-hydrogen aldehydes Methoxybenzenes Hydrocarbon derivatives Organic oxides Anisoles Phenoxy compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylacetaldehyde - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - Alkyl aryl ether - Alpha-hydrogen aldehyde - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylacetaldehydes. These are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.