2-(3,5-Diiodo-4-methoxyphenyl)acetamide
| Internal ID | a12c15ee-32b7-4349-a1cc-04fbce83268a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylacetamides |
| IUPAC Name | 2-(3,5-diiodo-4-methoxyphenyl)acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H9I2NO2/c1-14-9-6(10)2-5(3-7(9)11)4-8(12)13/h2-3H,4H2,1H3,(H2,12,13) |
| InChI Key | GXSLCGLTGKDFRI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H9I2NO2 |
| Molecular Weight | 416.98 g/mol |
| Exact Mass | 416.87227 g/mol |
| Topological Polar Surface Area (TPSA) | 52.30 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.93 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.9344 | 93.44% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7290 | 72.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8469 | 84.69% |
| OATP1B3 inhibitior | + | 0.9561 | 95.61% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5878 | 58.78% |
| P-glycoprotein inhibitior | - | 0.9669 | 96.69% |
| P-glycoprotein substrate | - | 0.9493 | 94.93% |
| CYP3A4 substrate | - | 0.7054 | 70.54% |
| CYP2C9 substrate | - | 0.7912 | 79.12% |
| CYP2D6 substrate | - | 0.7615 | 76.15% |
| CYP3A4 inhibition | - | 0.5787 | 57.87% |
| CYP2C9 inhibition | - | 0.5710 | 57.10% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.5405 | 54.05% |
| CYP1A2 inhibition | + | 0.8938 | 89.38% |
| CYP2C8 inhibition | - | 0.7455 | 74.55% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6442 | 64.42% |
| Carcinogenicity (trinary) | Non-required | 0.5639 | 56.39% |
| Eye corrosion | - | 0.9665 | 96.65% |
| Eye irritation | - | 0.5365 | 53.65% |
| Skin irritation | - | 0.7866 | 78.66% |
| Skin corrosion | - | 0.9670 | 96.70% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6648 | 66.48% |
| Micronuclear | + | 0.5303 | 53.03% |
| Hepatotoxicity | - | 0.5623 | 56.23% |
| skin sensitisation | - | 0.8514 | 85.14% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7787 | 77.87% |
| Acute Oral Toxicity (c) | III | 0.7079 | 70.79% |
| Estrogen receptor binding | - | 0.7456 | 74.56% |
| Androgen receptor binding | - | 0.7375 | 73.75% |
| Thyroid receptor binding | - | 0.7167 | 71.67% |
| Glucocorticoid receptor binding | - | 0.5856 | 58.56% |
| Aromatase binding | - | 0.6368 | 63.68% |
| PPAR gamma | - | 0.7897 | 78.97% |
| Honey bee toxicity | - | 0.9819 | 98.19% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.6556 | 65.56% |
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 | 97.85% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.90% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.46% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.28% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.85% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.49% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.85% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.16% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.87% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.86% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 54560676 |
| LOTUS | LTS0239263 |
| wikiData | Q105023355 |