2-[2-(3,4-Dimethoxyphenyl)ethyl]guanidine

Details

• Internal ID: dae468e6-89c5-4dbc-b582-5ecabc6d1c8f
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
• InChI: InChI=1S/C11H17N3O2/c1-15-9-4-3-8(7-10(9)16-2)5-6-14-11(12)13/h3-4,7H,5-6H2,1-2H3,(H4,12,13,14)
• InChI Key: DGGAKXVNSIOAGE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₇N₃O₂
• Molecular Weight: 223.27 g/mol
• Exact Mass: 223.132076794 g/mol
• Topological Polar Surface Area (TPSA): 82.90 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.52
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• SCHEMBL13570557
• AKOS009145630
• CCG-248525

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9885	98.85%
Caco-2	+	0.8007	80.07%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8245	82.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9160	91.60%
OATP1B3 inhibitior	+	0.9488	94.88%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9201	92.01%
P-glycoprotein inhibitior	-	0.9696	96.96%
P-glycoprotein substrate	-	0.5793	57.93%
CYP3A4 substrate	-	0.5720	57.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4363	43.63%
CYP3A4 inhibition	-	0.9003	90.03%
CYP2C9 inhibition	-	0.8948	89.48%
CYP2C19 inhibition	-	0.8127	81.27%
CYP2D6 inhibition	-	0.6936	69.36%
CYP1A2 inhibition	+	0.5376	53.76%
CYP2C8 inhibition	+	0.7179	71.79%
CYP inhibitory promiscuity	-	0.8380	83.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.5988	59.88%
Eye corrosion	-	0.9478	94.78%
Eye irritation	-	0.7329	73.29%
Skin irritation	-	0.6703	67.03%
Skin corrosion	-	0.7897	78.97%
Ames mutagenesis	-	0.5954	59.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3639	36.39%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	-	0.6630	66.30%
skin sensitisation	-	0.8041	80.41%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7511	75.11%
Acute Oral Toxicity (c)	III	0.6334	63.34%
Estrogen receptor binding	-	0.5911	59.11%
Androgen receptor binding	-	0.7255	72.55%
Thyroid receptor binding	+	0.6772	67.72%
Glucocorticoid receptor binding	-	0.5730	57.30%
Aromatase binding	+	0.6350	63.50%
PPAR gamma	-	0.7394	73.94%
Honey bee toxicity	-	0.9200	92.00%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5651	56.51%
Fish aquatic toxicity	-	0.7657	76.57%

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	98.39%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	92.88%	90.20%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	92.29%	97.88%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.09%	86.33%
CHEMBL2535	P11166	Glucose transporter	90.17%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.80%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.11%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.02%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.98%	94.45%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.58%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.03%	95.89%
CHEMBL4208	P20618	Proteasome component C5	82.92%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.07%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.77%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.39%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25886
• LOTUS: LTS0243422
• wikiData: Q104978653