5-(Aminomethyl)-3,4-dibromobenzene-1,2-diol
| Internal ID | 0c7ef101-e51a-4226-9b9b-f1877b61ea6a |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | 5-(aminomethyl)-3,4-dibromobenzene-1,2-diol |
| SMILES (Canonical) | C1=C(C(=C(C(=C1O)O)Br)Br)CN |
| SMILES (Isomeric) | C1=C(C(=C(C(=C1O)O)Br)Br)CN |
| InChI | InChI=1S/C7H7Br2NO2/c8-5-3(2-10)1-4(11)7(12)6(5)9/h1,11-12H,2,10H2 |
| InChI Key | PMEBUMBHDGNYKW-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C7H7Br2NO2 |
| Molecular Weight | 296.94 g/mol |
| Exact Mass | 296.88230 g/mol |
| Topological Polar Surface Area (TPSA) | 66.50 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.08 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9811 | 98.11% |
| Caco-2 | + | 0.6513 | 65.13% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5212 | 52.12% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.9284 | 92.84% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8877 | 88.77% |
| P-glycoprotein inhibitior | - | 0.9829 | 98.29% |
| P-glycoprotein substrate | - | 0.9551 | 95.51% |
| CYP3A4 substrate | - | 0.7425 | 74.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4249 | 42.49% |
| CYP3A4 inhibition | - | 0.6095 | 60.95% |
| CYP2C9 inhibition | - | 0.7251 | 72.51% |
| CYP2C19 inhibition | - | 0.7702 | 77.02% |
| CYP2D6 inhibition | - | 0.8469 | 84.69% |
| CYP1A2 inhibition | + | 0.5088 | 50.88% |
| CYP2C8 inhibition | - | 0.7816 | 78.16% |
| CYP inhibitory promiscuity | + | 0.5331 | 53.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5951 | 59.51% |
| Carcinogenicity (trinary) | Non-required | 0.5535 | 55.35% |
| Eye corrosion | - | 0.6085 | 60.85% |
| Eye irritation | + | 0.9294 | 92.94% |
| Skin irritation | - | 0.5267 | 52.67% |
| Skin corrosion | - | 0.6314 | 63.14% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6610 | 66.10% |
| Micronuclear | - | 0.5886 | 58.86% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | + | 0.6490 | 64.90% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7693 | 76.93% |
| Acute Oral Toxicity (c) | III | 0.4794 | 47.94% |
| Estrogen receptor binding | - | 0.5597 | 55.97% |
| Androgen receptor binding | - | 0.5391 | 53.91% |
| Thyroid receptor binding | - | 0.6073 | 60.73% |
| Glucocorticoid receptor binding | - | 0.4883 | 48.83% |
| Aromatase binding | - | 0.6976 | 69.76% |
| PPAR gamma | + | 0.7516 | 75.16% |
| Honey bee toxicity | - | 0.9604 | 96.04% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.3811 | 38.11% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.30% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.54% | 99.15% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.36% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.04% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.68% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.57% | 89.62% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.63% | 93.18% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.12% | 97.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.25% | 96.95% |
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 | 54589804 |
| LOTUS | LTS0267084 |
| wikiData | Q105211421 |