3-Methoxyphenol

Chemical name	3-Methoxyphenol
CAS number	150-19-6
Flavouring type	substances
FL No.	04.076
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	9007
IUPAC Name	3-methoxyphenol
InChI	InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3
InChI Key	ASHGTJPOSUFTGB-UHFFFAOYSA-N
Canonical SMILES	COC1=CC=CC(=C1)O
Molecular Formula	C7H8O2
Wikipedia	m-hydroxyanisole

From Pubchem

Property Name	Property Value
Molecular Weight	124.139
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	83.0
CACTVS Substructure Key Fingerprint	A A A D c c B g 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 C A S A k A I y B o A A B g C A A C B C A A A C C A A g I A A I i A A G C I g M J y K G M R q A c C A l w B U I u A e A Y A w A A A A A C A A A A A A A A A A Q A A A A A A A A A A A A A A = =
Topological Polar Surface Area	29.5
Monoisotopic Mass	124.052
Exact Mass	124.052
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
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+	0.8922
Human Intestinal Absorption	HIA+	0.9946
Caco-2 Permeability	Caco2+	0.8728
P-glycoprotein Substrate	Non-substrate	0.7393
P-glycoprotein Inhibitor	Non-inhibitor	0.9304
P-glycoprotein Inhibitor	Non-inhibitor	0.9355
Renal Organic Cation Transporter	Non-inhibitor	0.8458
Distribution
Subcellular localization	Mitochondria	0.8346
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7703
CYP450 2D6 Substrate	Non-substrate	0.8677
CYP450 3A4 Substrate	Non-substrate	0.6926
CYP450 1A2 Inhibitor	Inhibitor	0.5288
CYP450 2C9 Inhibitor	Non-inhibitor	0.9847
CYP450 2D6 Inhibitor	Non-inhibitor	0.9663
CYP450 2C19 Inhibitor	Non-inhibitor	0.7530
CYP450 3A4 Inhibitor	Non-inhibitor	0.9324
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8626
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8350
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9724
AMES Toxicity	Non AMES toxic	0.9158
Carcinogens	Non-carcinogens	0.7646
Fish Toxicity	Low FHMT	0.5802
Tetrahymena Pyriformis Toxicity	High TPT	0.9462
Honey Bee Toxicity	High HBT	0.8558
Biodegradation	Ready biodegradable	0.7876
Acute Oral Toxicity	III	0.8203
Carcinogenicity (Three-class)	Non-required	0.5343

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.2123	LogS
Caco-2 Permeability	1.4886	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2864	LD50, mol/kg
Fish Toxicity	1.7439	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.2050	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 1-hydroxy-4-unsubstituted benzenoids Methoxybenzenes Hydrocarbon derivatives 1-hydroxy-2-unsubstituted benzenoids Anisoles Phenoxy compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Methoxyphenol - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen 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.