1-[2-(2,4,6-Tribromo-3-methoxyphenyl)ethylamino]propan-2-ol

Details

• Internal ID: 0d250571-6c51-4409-98dd-d7a385550dd3
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenethylamines
• IUPAC Name: 1-[2-(2,4,6-tribromo-3-methoxyphenyl)ethylamino]propan-2-ol
• SMILES (Canonical): CC(CNCCC1=C(C(=C(C=C1Br)Br)OC)Br)O
• SMILES (Isomeric): CC(CNCCC1=C(C(=C(C=C1Br)Br)OC)Br)O
• InChI: InChI=1S/C12H16Br3NO2/c1-7(17)6-16-4-3-8-9(13)5-10(14)12(18-2)11(8)15/h5,7,16-17H,3-4,6H2,1-2H3
• InChI Key: NPRBTDVEJQEGKD-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆Br₃NO₂
• Molecular Weight: 445.97 g/mol
• Exact Mass: 444.87107 g/mol
• Topological Polar Surface Area (TPSA): 41.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.50
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9704	97.04%
Caco-2	+	0.6042	60.42%
Blood Brain Barrier	+	0.6065	60.65%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7358	73.58%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.8927	89.27%
OATP1B3 inhibitior	+	0.9393	93.93%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8104	81.04%
P-glycoprotein inhibitior	-	0.9230	92.30%
P-glycoprotein substrate	-	0.5301	53.01%
CYP3A4 substrate	-	0.5692	56.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.6700	67.00%
CYP3A4 inhibition	-	0.7394	73.94%
CYP2C9 inhibition	-	0.8711	87.11%
CYP2C19 inhibition	+	0.5704	57.04%
CYP2D6 inhibition	+	0.5954	59.54%
CYP1A2 inhibition	+	0.6620	66.20%
CYP2C8 inhibition	-	0.7173	71.73%
CYP inhibitory promiscuity	-	0.7101	71.01%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7082	70.82%
Carcinogenicity (trinary)	Non-required	0.6508	65.08%
Eye corrosion	-	0.9486	94.86%
Eye irritation	-	0.8785	87.85%
Skin irritation	-	0.6365	63.65%
Skin corrosion	-	0.7934	79.34%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4535	45.35%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5715	57.15%
skin sensitisation	-	0.7353	73.53%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.9399	93.99%
Acute Oral Toxicity (c)	III	0.5185	51.85%
Estrogen receptor binding	+	0.6273	62.73%
Androgen receptor binding	-	0.7525	75.25%
Thyroid receptor binding	+	0.6714	67.14%
Glucocorticoid receptor binding	+	0.5697	56.97%
Aromatase binding	-	0.5162	51.62%
PPAR gamma	+	0.6163	61.63%
Honey bee toxicity	-	0.9403	94.03%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.5406	54.06%

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	96.90%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.18%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.99%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.81%	98.95%
CHEMBL4208	P20618	Proteasome component C5	90.94%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.32%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.34%	95.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.68%	96.00%
CHEMBL2885	P07451	Carbonic anhydrase III	85.36%	87.45%
CHEMBL2535	P11166	Glucose transporter	85.11%	98.75%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.65%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.58%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	81.71%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10049197
• LOTUS: LTS0027431
• wikiData: Q105183333