3-(4-Hydroxy-3-methoxyphenyl)propanal

General Information

Chemical name	3-(4-Hydroxy-3-methoxyphenyl)propanal
CAS number	80638-48-8
Flavouring type	substances
FL No.	05.156
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	529899
IUPAC Name	3-(4-hydroxy-3-methoxyphenyl)propanal
InChI	InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-7,12H,2-3H2,1H3
InChI Key	KIEATOGEYUWTSR-UHFFFAOYSA-N
Canonical SMILES	COC1=C(C=CC(=C1)CCC=O)O
Molecular Formula	C10H12O3
Wikipedia	3-(4-hydroxy-3-methoxyphenyl)propionaldehyde

From Pubchem

Property Name	Property Value
Molecular Weight	180.203
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Complexity	158.0
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 C A A A D A S g m A I y B o A A B g C I A i h S g A A C C A A g I A A I i A E G i I g N J j K G M R q A c C M k w B E L u A e I y L C O I A A B A A A A Q A B A A A I A A A C A A A A A A A A A A A = =
Topological Polar Surface Area	46.5
Monoisotopic Mass	180.079
Exact Mass	180.079
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
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

From Pubchem

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.7503
Human Intestinal Absorption	HIA+	0.9844
Caco-2 Permeability	Caco2+	0.8805
P-glycoprotein Substrate	Non-substrate	0.6334
P-glycoprotein Inhibitor	Non-inhibitor	0.7648
P-glycoprotein Inhibitor	Non-inhibitor	0.6493
Renal Organic Cation Transporter	Non-inhibitor	0.8301
Distribution
Subcellular localization	Mitochondria	0.9444
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7354
CYP450 2D6 Substrate	Non-substrate	0.8294
CYP450 3A4 Substrate	Non-substrate	0.5752
CYP450 1A2 Inhibitor	Non-inhibitor	0.5302
CYP450 2C9 Inhibitor	Non-inhibitor	0.8686
CYP450 2D6 Inhibitor	Non-inhibitor	0.9418
CYP450 2C19 Inhibitor	Inhibitor	0.5369
CYP450 3A4 Inhibitor	Non-inhibitor	0.9400
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8208
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8736
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8994
AMES Toxicity	Non AMES toxic	0.8930
Carcinogens	Non-carcinogens	0.9069
Fish Toxicity	High FHMT	0.5304
Tetrahymena Pyriformis Toxicity	High TPT	0.9635
Honey Bee Toxicity	High HBT	0.7032
Biodegradation	Ready biodegradable	0.6789
Acute Oral Toxicity	III	0.8313
Carcinogenicity (Three-class)	Non-required	0.5932

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	-1.6852	LogS
Caco-2 Permeability	1.2873	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7212	LD50, mol/kg
Fish Toxicity	1.1750	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0678	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenols
Subclass	Methoxyphenols
Intermediate Tree Nodes	Not available
Direct Parent	Methoxyphenols
Alternative Parents	Alkyl aryl ethers Alpha-hydrogen aldehydes Methoxybenzenes Organic oxides Hydrocarbon derivatives 1-hydroxy-2-unsubstituted benzenoids Anisoles Phenoxy compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Monocyclic benzene moiety - Alpha-hydrogen aldehyde - Ether - Aldehyde - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

From ClassyFire