3,5-Diiodo-4-methoxyphenethylamine
| Internal ID | dcaca041-abe9-45e4-a52d-af586a9defe0 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines |
| IUPAC Name | 2-(3,5-diiodo-4-methoxyphenyl)ethanamine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H11I2NO/c1-13-9-7(10)4-6(2-3-12)5-8(9)11/h4-5H,2-3,12H2,1H3 |
| InChI Key | FMEFEHVSTRVSMO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H11I2NO |
| Molecular Weight | 403.00 g/mol |
| Exact Mass | 402.89301 g/mol |
| Topological Polar Surface Area (TPSA) | 35.30 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.9268 | 92.68% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4965 | 49.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8929 | 89.29% |
| OATP1B3 inhibitior | + | 0.9546 | 95.46% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.7845 | 78.45% |
| P-glycoprotein inhibitior | - | 0.9691 | 96.91% |
| P-glycoprotein substrate | - | 0.8664 | 86.64% |
| CYP3A4 substrate | - | 0.7239 | 72.39% |
| CYP2C9 substrate | - | 0.8220 | 82.20% |
| CYP2D6 substrate | + | 0.6358 | 63.58% |
| CYP3A4 inhibition | - | 0.7513 | 75.13% |
| CYP2C9 inhibition | - | 0.8532 | 85.32% |
| CYP2C19 inhibition | - | 0.6470 | 64.70% |
| CYP2D6 inhibition | + | 0.5106 | 51.06% |
| CYP1A2 inhibition | + | 0.9013 | 90.13% |
| CYP2C8 inhibition | + | 0.6090 | 60.90% |
| CYP inhibitory promiscuity | + | 0.5388 | 53.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6377 | 63.77% |
| Carcinogenicity (trinary) | Non-required | 0.6437 | 64.37% |
| Eye corrosion | + | 0.7411 | 74.11% |
| Eye irritation | - | 0.8752 | 87.52% |
| Skin irritation | + | 0.6163 | 61.63% |
| Skin corrosion | - | 0.5056 | 50.56% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4438 | 44.38% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6237 | 62.37% |
| skin sensitisation | - | 0.7489 | 74.89% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8171 | 81.71% |
| Acute Oral Toxicity (c) | III | 0.5965 | 59.65% |
| Estrogen receptor binding | - | 0.8199 | 81.99% |
| Androgen receptor binding | - | 0.7860 | 78.60% |
| Thyroid receptor binding | - | 0.5941 | 59.41% |
| Glucocorticoid receptor binding | - | 0.7614 | 76.14% |
| Aromatase binding | - | 0.7308 | 73.08% |
| PPAR gamma | - | 0.8039 | 80.39% |
| Honey bee toxicity | - | 0.9530 | 95.30% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.6992 | 69.92% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.12% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.60% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.65% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.67% | 99.17% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.21% | 93.18% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.35% | 90.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.44% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.09% | 96.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.79% | 87.45% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.69% | 94.45% |
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 | 13746152 |
| LOTUS | LTS0221126 |
| wikiData | Q104997741 |