Trimethoxymethoxybenzene

Details

• Internal ID: 6d32c864-f22c-40fa-b1e0-b216f909dd7e
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: trimethoxymethoxybenzene
• SMILES (Canonical): COC(OC)(OC)OC1=CC=CC=C1
• SMILES (Isomeric): COC(OC)(OC)OC1=CC=CC=C1
• InChI: InChI=1S/C10H14O4/c1-11-10(12-2,13-3)14-9-7-5-4-6-8-9/h4-8H,1-3H3
• InChI Key: NWCGHEDCMBXLHU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₄
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.08920892 g/mol
• Topological Polar Surface Area (TPSA): 36.90 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.62
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9804	98.04%
Caco-2	+	0.8239	82.39%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8391	83.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9626	96.26%
OATP1B3 inhibitior	+	0.9612	96.12%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8916	89.16%
P-glycoprotein inhibitior	-	0.9643	96.43%
P-glycoprotein substrate	-	0.9794	97.94%
CYP3A4 substrate	-	0.6592	65.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6593	65.93%
CYP3A4 inhibition	-	0.7736	77.36%
CYP2C9 inhibition	-	0.9506	95.06%
CYP2C19 inhibition	-	0.8069	80.69%
CYP2D6 inhibition	-	0.9595	95.95%
CYP1A2 inhibition	-	0.7270	72.70%
CYP2C8 inhibition	-	0.7994	79.94%
CYP inhibitory promiscuity	-	0.7904	79.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6070	60.70%
Carcinogenicity (trinary)	Non-required	0.6320	63.20%
Eye corrosion	-	0.6496	64.96%
Eye irritation	+	0.9505	95.05%
Skin irritation	-	0.7165	71.65%
Skin corrosion	-	0.9873	98.73%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7902	79.02%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.9176	91.76%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	+	0.5947	59.47%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.6045	60.45%
Acute Oral Toxicity (c)	III	0.7132	71.32%
Estrogen receptor binding	-	0.7580	75.80%
Androgen receptor binding	-	0.7988	79.88%
Thyroid receptor binding	-	0.8125	81.25%
Glucocorticoid receptor binding	-	0.9242	92.42%
Aromatase binding	-	0.7980	79.80%
PPAR gamma	-	0.8383	83.83%
Honey bee toxicity	-	0.8996	89.96%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.9200	92.00%
Fish aquatic toxicity	+	0.8940	89.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.42%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.23%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.21%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.79%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.93%	96.09%

Plants that contains it

• Xylopia aromatica

Cross-Links

• PubChem: 90787807
• LOTUS: LTS0244236
• wikiData: Q105186534