4-(1-Methoxyethyl)phenol

Details

• Internal ID: 45a0dddf-6d91-40ee-b7dd-b769c4e2b1be
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzylethers
• IUPAC Name: 4-(1-methoxyethyl)phenol
• InChI: InChI=1S/C9H12O2/c1-7(11-2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3
• InChI Key: LJZOJVVMYQTORT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₂
• Molecular Weight: 152.19 g/mol
• Exact Mass: 152.083729621 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.10
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 49745-68-8
• Phenol, 4-(1-methoxyethyl)-
• SCHEMBL303515
• (-)-4-(1-methoxyethyl)phenol
• DTXSID40538776
• LJZOJVVMYQTORT-UHFFFAOYSA-N
• MFCD24713570
• BS-48926
• E83891

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.9028	90.28%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8604	86.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8104	81.04%
OATP1B3 inhibitior	+	0.9761	97.61%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9778	97.78%
P-glycoprotein inhibitior	-	0.9836	98.36%
P-glycoprotein substrate	-	0.9144	91.44%
CYP3A4 substrate	-	0.7374	73.74%
CYP2C9 substrate	-	0.7529	75.29%
CYP2D6 substrate	-	0.6627	66.27%
CYP3A4 inhibition	-	0.9106	91.06%
CYP2C9 inhibition	-	0.9832	98.32%
CYP2C19 inhibition	-	0.8393	83.93%
CYP2D6 inhibition	-	0.9525	95.25%
CYP1A2 inhibition	-	0.5051	50.51%
CYP2C8 inhibition	-	0.9385	93.85%
CYP inhibitory promiscuity	-	0.8891	88.91%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5671	56.71%
Carcinogenicity (trinary)	Non-required	0.6166	61.66%
Eye corrosion	+	0.7749	77.49%
Eye irritation	+	0.9672	96.72%
Skin irritation	+	0.8136	81.36%
Skin corrosion	-	0.7142	71.42%
Ames mutagenesis	-	0.7437	74.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6036	60.36%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5644	56.44%
skin sensitisation	+	0.7780	77.80%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.5161	51.61%
Acute Oral Toxicity (c)	III	0.9105	91.05%
Estrogen receptor binding	-	0.7242	72.42%
Androgen receptor binding	+	0.5265	52.65%
Thyroid receptor binding	-	0.7729	77.29%
Glucocorticoid receptor binding	-	0.9228	92.28%
Aromatase binding	-	0.7723	77.23%
PPAR gamma	-	0.8702	87.02%
Honey bee toxicity	-	0.8879	88.79%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.5411	54.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL242	Q92731	Estrogen receptor beta	96.42%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.41%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.54%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.94%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.36%	96.09%
CHEMBL4208	P20618	Proteasome component C5	85.79%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.54%	95.56%

Plants that contains it

• Parastrephia quadrangularis

Cross-Links

• PubChem: 13379489
• LOTUS: LTS0209986
• wikiData: Q82414313