3-[2-(3-Methoxy-5-methylphenyl)ethyl]phenol

Details

• Internal ID: 8a2d2709-b812-4ed3-9c05-9f0b192c9c1e
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 3-[2-(3-methoxy-5-methylphenyl)ethyl]phenol
• InChI: InChI=1S/C16H18O2/c1-12-8-14(11-16(9-12)18-2)7-6-13-4-3-5-15(17)10-13/h3-5,8-11,17H,6-7H2,1-2H3
• InChI Key: POBFSRZAWPJEEN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₂
• Molecular Weight: 242.31 g/mol
• Exact Mass: 242.130679813 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.49
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9901	99.01%
Caco-2	+	0.9513	95.13%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8897	88.97%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.9079	90.79%
OATP1B3 inhibitior	+	0.9055	90.55%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.9233	92.33%
P-glycoprotein substrate	-	0.6928	69.28%
CYP3A4 substrate	-	0.5165	51.65%
CYP2C9 substrate	-	0.5890	58.90%
CYP2D6 substrate	+	0.4683	46.83%
CYP3A4 inhibition	-	0.8495	84.95%
CYP2C9 inhibition	-	0.7276	72.76%
CYP2C19 inhibition	+	0.7913	79.13%
CYP2D6 inhibition	-	0.7950	79.50%
CYP1A2 inhibition	+	0.7938	79.38%
CYP2C8 inhibition	+	0.6282	62.82%
CYP inhibitory promiscuity	+	0.6815	68.15%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.6732	67.32%
Carcinogenicity (trinary)	Non-required	0.5730	57.30%
Eye corrosion	-	0.9383	93.83%
Eye irritation	+	0.8560	85.60%
Skin irritation	-	0.7226	72.26%
Skin corrosion	-	0.8966	89.66%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8343	83.43%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.5853	58.53%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.8019	80.19%
Acute Oral Toxicity (c)	III	0.8723	87.23%
Estrogen receptor binding	+	0.7848	78.48%
Androgen receptor binding	+	0.6319	63.19%
Thyroid receptor binding	+	0.5900	59.00%
Glucocorticoid receptor binding	-	0.5395	53.95%
Aromatase binding	-	0.5309	53.09%
PPAR gamma	+	0.5877	58.77%
Honey bee toxicity	-	0.9165	91.65%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.7677	76.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.86%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.25%	96.09%
CHEMBL240	Q12809	HERG	93.68%	89.76%
CHEMBL3401	O75469	Pregnane X receptor	91.88%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.30%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.26%	86.33%
CHEMBL3231	Q13464	Rho-associated protein kinase 1	90.52%	95.55%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.32%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.68%	99.15%
CHEMBL2535	P11166	Glucose transporter	88.19%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.61%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.55%	99.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.29%	91.71%
CHEMBL1907	P15144	Aminopeptidase N	85.21%	93.31%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.78%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.57%	95.50%
CHEMBL4208	P20618	Proteasome component C5	82.38%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.80%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162873624
• LOTUS: LTS0050656
• wikiData: Q105212323