4-Methoxyphenethyl alcohol

Details

• Internal ID: 79b34ba9-8d0e-462c-a2e8-87400a063805
• Taxonomy: Benzenoids > Phenols > Tyrosols and derivatives
• IUPAC Name: 2-(4-methoxyphenyl)ethanol
• InChI: InChI=1S/C9H12O2/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5,10H,6-7H2,1H3
• InChI Key: AUWDOZOUJWEPBA-UHFFFAOYSA-N
• Popularity: 59 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: 0.80
• Atomic LogP (AlogP): 1.23
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 2-(4-Methoxyphenyl)ethanol
• 702-23-8
• 4-Methoxybenzeneethanol
• Benzeneethanol, 4-methoxy-
• p-Methoxyphenethyl alcohol
• 2-(4-Methoxyphenyl)Ethan-1-Ol
• 2-(p-Anisyl)ethanol
• 3MWL5NZE9K
• 2-(p-Methoxyphenyl)ethanol
• 2-(4-methoxyphenyl)-ethanol
• 2-(4-Methoxy-phenyl)-ethanol
• DTXSID5041518
• 1-methoxy-4-(2-hydroxyethyl)benzene
• MFCD00002900
• NSC-408325
• UNII-3MWL5NZE9K
• 2-(p-Methoxyphenyl)ethyl alcohol
• 4-methoxyphenethanol
• EINECS 211-866-6
• NSC 408325
• 4-Methoxybenzenethanol
• AI3-05522
• p-Methoxy-phenethyl alcohol
• p-Methoxyphenylethyl alcohol
• 4-(2-Hydroxyethyl)anisole
• 4-methoxy-phenethyl alcohol
• SCHEMBL77472
• CHEMBL412890
• DTXCID3021518
• 2-(p-methoxyphenyl)-ethan-1-ol
• METHOXYBENZENEETHANOL, 4-
• 4-Methoxyphenethyl alcohol, 99%
• 4-Methoxy-.beta.-phenethyl alcohol
• Tox21_300755
• NSC408325
• P-(METHOXYPHENYL)ETHYL ALCOHOL
• PHENETHYL ALCOHOL, P-METHOXY-
• AKOS000280348
• AB00284
• CS-W004056
• HY-W004056
• .BETA.-(P-METHOXYPHENYL)ETHANOL
• 2-(4-METHOXYPHENYL)-1-ETHANOL
• NCGC00248159-01
• NCGC00254660-01
• CAS-702-23-8
• DS-14311
• PD166617
• SY014083
• FT-0618945
• M0889
• EN300-133027
• A836808
• Q27257678
• F0001-1817
• Z397587494

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.9728	97.28%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8437	84.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9031	90.31%
OATP1B3 inhibitior	+	0.9492	94.92%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8351	83.51%
P-glycoprotein inhibitior	-	0.9765	97.65%
P-glycoprotein substrate	-	0.9101	91.01%
CYP3A4 substrate	-	0.6638	66.38%
CYP2C9 substrate	-	0.8110	81.10%
CYP2D6 substrate	+	0.4534	45.34%
CYP3A4 inhibition	-	0.9224	92.24%
CYP2C9 inhibition	-	0.9746	97.46%
CYP2C19 inhibition	-	0.6870	68.70%
CYP2D6 inhibition	-	0.9593	95.93%
CYP1A2 inhibition	-	0.5363	53.63%
CYP2C8 inhibition	-	0.7777	77.77%
CYP inhibitory promiscuity	-	0.8733	87.33%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7910	79.10%
Carcinogenicity (trinary)	Non-required	0.6817	68.17%
Eye corrosion	-	0.6993	69.93%
Eye irritation	+	0.9869	98.69%
Skin irritation	+	0.6379	63.79%
Skin corrosion	-	0.9559	95.59%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5463	54.63%
Micronuclear	-	0.9741	97.41%
Hepatotoxicity	-	0.7715	77.15%
skin sensitisation	+	0.5832	58.32%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.8216	82.16%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	-	0.6677	66.77%
Acute Oral Toxicity (c)	III	0.8281	82.81%
Estrogen receptor binding	-	0.7058	70.58%
Androgen receptor binding	-	0.5334	53.34%
Thyroid receptor binding	-	0.8034	80.34%
Glucocorticoid receptor binding	-	0.8282	82.82%
Aromatase binding	-	0.7929	79.29%
PPAR gamma	-	0.8771	87.71%
Honey bee toxicity	-	0.9584	95.84%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.9488	94.88%

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	96.19%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.44%	86.92%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.88%	91.11%
CHEMBL4208	P20618	Proteasome component C5	87.15%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.60%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.89%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.37%	95.56%
CHEMBL1907	P15144	Aminopeptidase N	84.14%	93.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.07%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.07%	90.24%
CHEMBL2581	P07339	Cathepsin D	83.94%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.04%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.32%	95.50%

Plants that contains it

• Amorphophallus fallax

Cross-Links

• PubChem: 69705
• LOTUS: LTS0112524
• wikiData: Q27257678