4-(2-Aminoethyl)-2,6-dimethoxyphenol

Details

• Internal ID: d8cfe069-d0e4-4a63-ae95-d9a6edc4edd7
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 4-(2-aminoethyl)-2,6-dimethoxyphenol
• InChI: InChI=1S/C10H15NO3/c1-13-8-5-7(3-4-11)6-9(14-2)10(8)12/h5-6,12H,3-4,11H2,1-2H3
• InChI Key: ISVPPMXWQFCRSS-UHFFFAOYSA-N
• Popularity: 14 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅NO₃
• Molecular Weight: 197.23 g/mol
• Exact Mass: 197.10519334 g/mol
• Topological Polar Surface Area (TPSA): 64.70 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.91
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• 2413-00-5
• Phenol, 4-(2-aminoethyl)-2,6-dimethoxy-
• 3,5-Dimethoxy-4-hydroxyphenethylamine
• SCHEMBL1467120
• CHEMBL4532448
• DTXSID70336469
• AKOS006280299
• 4-(2-Amino-ethyl)-2,6-dimethoxy-phenol
• 4-(2-Aminoethyl)-2,6-dimethoxyphenol #
• EN300-304143
• Z1198150182

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9935	99.35%
Caco-2	+	0.7679	76.79%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6357	63.57%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.8657	86.57%
OATP1B3 inhibitior	+	0.9600	96.00%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9621	96.21%
P-glycoprotein inhibitior	-	0.9661	96.61%
P-glycoprotein substrate	-	0.6510	65.10%
CYP3A4 substrate	-	0.6400	64.00%
CYP2C9 substrate	-	0.8220	82.20%
CYP2D6 substrate	+	0.6598	65.98%
CYP3A4 inhibition	-	0.8907	89.07%
CYP2C9 inhibition	-	0.9476	94.76%
CYP2C19 inhibition	-	0.9236	92.36%
CYP2D6 inhibition	-	0.9342	93.42%
CYP1A2 inhibition	-	0.5507	55.07%
CYP2C8 inhibition	+	0.6816	68.16%
CYP inhibitory promiscuity	-	0.9165	91.65%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.7131	71.31%
Eye corrosion	+	0.6317	63.17%
Eye irritation	+	0.6763	67.63%
Skin irritation	+	0.6657	66.57%
Skin corrosion	-	0.6565	65.65%
Ames mutagenesis	-	0.6964	69.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.6460	64.60%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.6966	69.66%
skin sensitisation	-	0.6983	69.83%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.8936	89.36%
Acute Oral Toxicity (c)	III	0.5755	57.55%
Estrogen receptor binding	-	0.6257	62.57%
Androgen receptor binding	-	0.7504	75.04%
Thyroid receptor binding	-	0.5425	54.25%
Glucocorticoid receptor binding	-	0.6877	68.77%
Aromatase binding	-	0.7249	72.49%
PPAR gamma	-	0.6571	65.71%
Honey bee toxicity	-	0.9613	96.13%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5851	58.51%
Fish aquatic toxicity	-	0.9280	92.80%

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	98.07%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.70%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.97%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.92%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.27%	90.24%
CHEMBL4581	P52732	Kinesin-like protein 1	86.22%	93.18%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.14%	92.94%
CHEMBL1255126	O15151	Protein Mdm4	85.54%	90.20%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.24%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.13%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.97%	94.45%
CHEMBL2581	P07339	Cathepsin D	83.11%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.45%	92.62%

Plants that contains it

• Austrocylindropuntia cylindrica
• Cylindropuntia imbricata
• Senegalia berlandieri
• Vachellia rigidula

Cross-Links

• PubChem: 533955
• LOTUS: LTS0252093
• wikiData: Q82103604