4-Hydroxy-3,5-dimethoxybenzyl alcohol

Chemical name	4-Hydroxy-3,5-dimethoxybenzyl alcohol
CAS number	530-56-3
Flavouring type	substances
FL No.	02.164
Mixture	No
Purity of the named substance at least 95% unless otherwise specified

From webgate.ec.europa.eu

2D Structure
CID	10741
IUPAC Name	4-(hydroxymethyl)-2,6-dimethoxyphenol
InChI	InChI=1S/C9H12O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-4,10-11H,5H2,1-2H3
InChI Key	LUOAEJWSKPQLJD-UHFFFAOYSA-N
Canonical SMILES	COC1=CC(=CC(=C1O)OC)CO
Molecular Formula	C9H12O4
Wikipedia	syringic alcohol

From Pubchem

Property Name	Property Value
Molecular Weight	184.191
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Complexity	137.0
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 g m A I y B o A A B g C A A i B C A A A C C A A g I A A A i A A G i I g N N y K G M R q A c C M l w B U L u A f A 4 D w 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	58.9
Monoisotopic Mass	184.074
Exact Mass	184.074
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

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.5802
Human Intestinal Absorption	HIA+	0.9553
Caco-2 Permeability	Caco2+	0.7251
P-glycoprotein Substrate	Non-substrate	0.6110
P-glycoprotein Inhibitor	Non-inhibitor	0.8578
P-glycoprotein Inhibitor	Non-inhibitor	0.5322
Renal Organic Cation Transporter	Non-inhibitor	0.8477
Distribution
Subcellular localization	Mitochondria	0.8438
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8261
CYP450 2D6 Substrate	Non-substrate	0.8325
CYP450 3A4 Substrate	Non-substrate	0.6207
CYP450 1A2 Inhibitor	Non-inhibitor	0.6303
CYP450 2C9 Inhibitor	Non-inhibitor	0.9002
CYP450 2D6 Inhibitor	Non-inhibitor	0.9277
CYP450 2C19 Inhibitor	Non-inhibitor	0.7108
CYP450 3A4 Inhibitor	Non-inhibitor	0.8164
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6723
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9481
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9179
AMES Toxicity	Non AMES toxic	0.8533
Carcinogens	Non-carcinogens	0.8511
Fish Toxicity	Low FHMT	0.6049
Tetrahymena Pyriformis Toxicity	Low TPT	0.5501
Honey Bee Toxicity	High HBT	0.7286
Biodegradation	Ready biodegradable	0.6846
Acute Oral Toxicity	III	0.7491
Carcinogenicity (Three-class)	Non-required	0.7233

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.2529	LogS
Caco-2 Permeability	0.8826	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9595	LD50, mol/kg
Fish Toxicity	1.6752	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4453	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 Dimethoxybenzenes Benzyl alcohols Primary alcohols Hydrocarbon derivatives Aromatic alcohols Anisoles Phenoxy compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Methoxyphenol - Dimethoxybenzene - M-dimethoxybenzene - Anisole - Benzyl alcohol - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organooxygen compound - Alcohol - Primary alcohol - Aromatic alcohol - Organic oxygen compound - Hydrocarbon derivative - 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.