2-(2,6-dibromo-3-methoxyphenyl)-N-methylethanamine
| Internal ID | 2a651d80-84fb-4c66-8823-5e59a64c75e6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines |
| IUPAC Name | 2-(2,6-dibromo-3-methoxyphenyl)-N-methylethanamine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H13Br2NO/c1-13-6-5-7-8(11)3-4-9(14-2)10(7)12/h3-4,13H,5-6H2,1-2H3 |
| InChI Key | OHOCUITVXVDVCD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H13Br2NO |
| Molecular Weight | 323.02 g/mol |
| Exact Mass | 322.93434 g/mol |
| Topological Polar Surface Area (TPSA) | 21.30 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7838 | 78.38% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.5851 | 58.51% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.9276 | 92.76% |
| OATP1B3 inhibitior | + | 0.9491 | 94.91% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8450 | 84.50% |
| P-glycoprotein inhibitior | - | 0.9457 | 94.57% |
| P-glycoprotein substrate | - | 0.6058 | 60.58% |
| CYP3A4 substrate | - | 0.5469 | 54.69% |
| CYP2C9 substrate | - | 0.5340 | 53.40% |
| CYP2D6 substrate | + | 0.6919 | 69.19% |
| CYP3A4 inhibition | - | 0.8783 | 87.83% |
| CYP2C9 inhibition | - | 0.9204 | 92.04% |
| CYP2C19 inhibition | - | 0.6061 | 60.61% |
| CYP2D6 inhibition | + | 0.7672 | 76.72% |
| CYP1A2 inhibition | + | 0.9036 | 90.36% |
| CYP2C8 inhibition | + | 0.4521 | 45.21% |
| CYP inhibitory promiscuity | - | 0.7015 | 70.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6782 | 67.82% |
| Carcinogenicity (trinary) | Non-required | 0.6822 | 68.22% |
| Eye corrosion | - | 0.8244 | 82.44% |
| Eye irritation | - | 0.7307 | 73.07% |
| Skin irritation | + | 0.5182 | 51.82% |
| Skin corrosion | - | 0.6378 | 63.78% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5074 | 50.74% |
| Micronuclear | - | 0.8332 | 83.32% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.6848 | 68.48% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7305 | 73.05% |
| Acute Oral Toxicity (c) | II | 0.5381 | 53.81% |
| Estrogen receptor binding | + | 0.7663 | 76.63% |
| Androgen receptor binding | - | 0.5917 | 59.17% |
| Thyroid receptor binding | - | 0.5924 | 59.24% |
| Glucocorticoid receptor binding | - | 0.6402 | 64.02% |
| Aromatase binding | - | 0.8666 | 86.66% |
| PPAR gamma | - | 0.5414 | 54.14% |
| Honey bee toxicity | - | 0.9085 | 90.85% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7502 | 75.02% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.12% | 95.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 94.53% | 89.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.83% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.03% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.40% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.70% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.21% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.09% | 86.33% |
| CHEMBL240 | Q12809 | HERG | 82.06% | 89.76% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.11% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.04% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 15461817 |
| LOTUS | LTS0189317 |
| wikiData | Q105192178 |