Bis(2-methoxybenzyl) ether

Details

• Internal ID: 20a86495-cc50-44c6-9394-2b53a8d054a7
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzylethers
• IUPAC Name: 1-methoxy-2-[(2-methoxyphenyl)methoxymethyl]benzene
• SMILES (Canonical): COC1=CC=CC=C1COCC2=CC=CC=C2OC
• SMILES (Isomeric): COC1=CC=CC=C1COCC2=CC=CC=C2OC
• InChI: InChI=1S/C16H18O3/c1-17-15-9-5-3-7-13(15)11-19-12-14-8-4-6-10-16(14)18-2/h3-10H,11-12H2,1-2H3
• InChI Key: UCXQVIZWEKJYRY-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₃
• Molecular Weight: 258.31 g/mol
• Exact Mass: 258.125594432 g/mol
• Topological Polar Surface Area (TPSA): 27.70 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.42
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• SCHEMBL26654
• Q63399814

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.9686	96.86%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8793	87.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9629	96.29%
OATP1B3 inhibitior	+	0.9702	97.02%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5085	50.85%
P-glycoprotein inhibitior	-	0.5798	57.98%
P-glycoprotein substrate	-	0.8790	87.90%
CYP3A4 substrate	-	0.6191	61.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4121	41.21%
CYP3A4 inhibition	-	0.9062	90.62%
CYP2C9 inhibition	-	0.9152	91.52%
CYP2C19 inhibition	+	0.7396	73.96%
CYP2D6 inhibition	-	0.8974	89.74%
CYP1A2 inhibition	+	0.8762	87.62%
CYP2C8 inhibition	-	0.6863	68.63%
CYP inhibitory promiscuity	+	0.8116	81.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7050	70.50%
Carcinogenicity (trinary)	Non-required	0.5655	56.55%
Eye corrosion	-	0.9543	95.43%
Eye irritation	+	0.5985	59.85%
Skin irritation	-	0.8613	86.13%
Skin corrosion	-	0.9806	98.06%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7739	77.39%
Micronuclear	-	0.5867	58.67%
Hepatotoxicity	+	0.5659	56.59%
skin sensitisation	-	0.6513	65.13%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.7019	70.19%
Acute Oral Toxicity (c)	III	0.6762	67.62%
Estrogen receptor binding	+	0.7690	76.90%
Androgen receptor binding	-	0.6915	69.15%
Thyroid receptor binding	+	0.6060	60.60%
Glucocorticoid receptor binding	-	0.7021	70.21%
Aromatase binding	+	0.5698	56.98%
PPAR gamma	-	0.6962	69.62%
Honey bee toxicity	-	0.8269	82.69%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.7600	76.00%
Fish aquatic toxicity	+	0.9277	92.77%

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	94.29%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.49%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.18%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.85%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.30%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.60%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.77%	96.00%
CHEMBL1255126	O15151	Protein Mdm4	83.65%	90.20%
CHEMBL2535	P11166	Glucose transporter	83.25%	98.75%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.48%	94.03%

Plants that contains it

• Uvaria chamae

Cross-Links

• PubChem: 12084155
• LOTUS: LTS0102641
• wikiData: Q63399814