2-Methoxy-4-(methoxymethyl)phenol

Details

• Internal ID: ee48bca6-feed-4ddd-860a-8a29422b5700
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 2-methoxy-4-(methoxymethyl)phenol
• InChI: InChI=1S/C9H12O3/c1-11-6-7-3-4-8(10)9(5-7)12-2/h3-5,10H,6H2,1-2H3
• InChI Key: USDDPDQEVLAOBO-UHFFFAOYSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₃
• Molecular Weight: 168.19 g/mol
• Exact Mass: 168.078644241 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.55
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 5533-03-9
• Phenol, 2-methoxy-4-(methoxymethyl)-
• 2-methoxy-4-(methoxymethyl)-pheno
• EINECS 226-882-9
• Methyl vanillyl ether
• Phenol,2-methoxy-4-(methoxymethyl)-
• SCHEMBL116859
• DTXSID40203896
• USDDPDQEVLAOBO-UHFFFAOYSA-N
• MFCD24713449
• 2-Methoxy-4-(methoxymethyl)phenol #
• 4-hydroxy-3-methoxybenzyl methyl ether
• SY264226

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9918	99.18%
Caco-2	+	0.9291	92.91%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.9050	90.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9430	94.30%
OATP1B3 inhibitior	+	0.9615	96.15%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9418	94.18%
P-glycoprotein inhibitior	-	0.9834	98.34%
P-glycoprotein substrate	-	0.9191	91.91%
CYP3A4 substrate	-	0.6274	62.74%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	+	0.4015	40.15%
CYP3A4 inhibition	-	0.9013	90.13%
CYP2C9 inhibition	-	0.9481	94.81%
CYP2C19 inhibition	-	0.7993	79.93%
CYP2D6 inhibition	-	0.8713	87.13%
CYP1A2 inhibition	-	0.5263	52.63%
CYP2C8 inhibition	+	0.7992	79.92%
CYP inhibitory promiscuity	-	0.8410	84.10%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.6058	60.58%
Eye corrosion	-	0.6057	60.57%
Eye irritation	+	0.9806	98.06%
Skin irritation	-	0.6063	60.63%
Skin corrosion	-	0.9169	91.69%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5348	53.48%
Micronuclear	-	0.8653	86.53%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	+	0.7367	73.67%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	-	0.6810	68.10%
Acute Oral Toxicity (c)	III	0.6883	68.83%
Estrogen receptor binding	-	0.5818	58.18%
Androgen receptor binding	-	0.6318	63.18%
Thyroid receptor binding	-	0.8111	81.11%
Glucocorticoid receptor binding	-	0.8202	82.02%
Aromatase binding	-	0.7472	74.72%
PPAR gamma	-	0.7420	74.20%
Honey bee toxicity	-	0.9345	93.45%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6051	60.51%
Fish aquatic toxicity	+	0.7764	77.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.44%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.83%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.08%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.87%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	88.93%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.16%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.05%	94.45%
CHEMBL4208	P20618	Proteasome component C5	85.86%	90.00%
CHEMBL2535	P11166	Glucose transporter	85.58%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.96%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.52%	99.15%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.44%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.35%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.02%	95.56%

Plants that contains it

• Vanilla planifolia

Cross-Links

• PubChem: 79662
• LOTUS: LTS0142491
• wikiData: Q83077333