3-[2,6-dibromo-4-[2-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine

Details

• Internal ID: 89a33dd8-db6c-4bca-95c5-54cae8c698e5
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenethylamines
• IUPAC Name: 3-[2,6-dibromo-4-[2-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
• InChI: InChI=1S/C14H22Br2N2O/c1-17-6-5-11-9-12(15)14(13(16)10-11)19-8-4-7-18(2)3/h9-10,17H,4-8H2,1-3H3
• InChI Key: PUVVRIHOYZBUTM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂Br₂N₂O
• Molecular Weight: 394.14 g/mol
• Exact Mass: 394.00784 g/mol
• Topological Polar Surface Area (TPSA): 24.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.30
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9911	99.11%
Caco-2	+	0.7807	78.07%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5178	51.78%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.9012	90.12%
OATP1B3 inhibitior	+	0.9405	94.05%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.7027	70.27%
P-glycoprotein inhibitior	-	0.8771	87.71%
P-glycoprotein substrate	-	0.5931	59.31%
CYP3A4 substrate	+	0.6882	68.82%
CYP2C9 substrate	-	0.5820	58.20%
CYP2D6 substrate	+	0.7558	75.58%
CYP3A4 inhibition	-	0.9574	95.74%
CYP2C9 inhibition	-	0.9286	92.86%
CYP2C19 inhibition	-	0.7420	74.20%
CYP2D6 inhibition	+	0.7575	75.75%
CYP1A2 inhibition	+	0.8329	83.29%
CYP2C8 inhibition	-	0.7271	72.71%
CYP inhibitory promiscuity	-	0.7882	78.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7082	70.82%
Carcinogenicity (trinary)	Non-required	0.6108	61.08%
Eye corrosion	-	0.9547	95.47%
Eye irritation	-	0.9747	97.47%
Skin irritation	-	0.6602	66.02%
Skin corrosion	-	0.7311	73.11%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7548	75.48%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.5340	53.40%
skin sensitisation	-	0.6248	62.48%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.9375	93.75%
Acute Oral Toxicity (c)	III	0.6224	62.24%
Estrogen receptor binding	-	0.5442	54.42%
Androgen receptor binding	+	0.5363	53.63%
Thyroid receptor binding	+	0.6127	61.27%
Glucocorticoid receptor binding	-	0.6119	61.19%
Aromatase binding	+	0.5464	54.64%
PPAR gamma	-	0.5271	52.71%
Honey bee toxicity	-	0.8191	81.91%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.4054	40.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.59%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.51%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.34%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.06%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	91.69%	94.73%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	89.48%	95.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.22%	91.11%
CHEMBL240	Q12809	HERG	88.02%	89.76%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.03%	89.34%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.95%	94.00%
CHEMBL2885	P07451	Carbonic anhydrase III	84.21%	87.45%
CHEMBL2487	P05067	Beta amyloid A4 protein	82.52%	96.74%
CHEMBL1952	P04818	Thymidylate synthase	81.38%	93.53%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	81.26%	90.24%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.72%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23427404
• LOTUS: LTS0061019
• wikiData: Q105215308