(1R)-2-amino-1-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethanol
| Internal ID | 1d160d1f-1e45-49fd-9948-70dc00a11b69 |
| Taxonomy | Benzenoids > Phenol ethers |
| IUPAC Name | (1R)-2-amino-1-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethanol |
| SMILES (Canonical) | C1=C(C=C(C(=C1Br)OCCCN)Br)C(CN)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1Br)OCCCN)Br)[C@H](CN)O |
| InChI | InChI=1S/C11H16Br2N2O2/c12-8-4-7(10(16)6-15)5-9(13)11(8)17-3-1-2-14/h4-5,10,16H,1-3,6,14-15H2/t10-/m0/s1 |
| InChI Key | LDAZBBKQQALEAP-JTQLQIEISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H16Br2N2O2 |
| Molecular Weight | 368.06 g/mol |
| Exact Mass | 367.95580 g/mol |
| Topological Polar Surface Area (TPSA) | 81.50 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.93 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (1R)-2-amino-1-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethanol](https://plantaedb.com/storage/docs/compounds/2023/11/1r-2-amino-1-4-3-aminopropoxy-35-dibromophenylethanol.jpg "2D Structure of (1R)-2-amino-1-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | - | 0.5947 | 59.47% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7914 | 79.14% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9594 | 95.94% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8457 | 84.57% |
| P-glycoprotein inhibitior | - | 0.9450 | 94.50% |
| P-glycoprotein substrate | - | 0.8735 | 87.35% |
| CYP3A4 substrate | - | 0.6131 | 61.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.6161 | 61.61% |
| CYP3A4 inhibition | - | 0.8104 | 81.04% |
| CYP2C9 inhibition | - | 0.8247 | 82.47% |
| CYP2C19 inhibition | + | 0.5788 | 57.88% |
| CYP2D6 inhibition | + | 0.5556 | 55.56% |
| CYP1A2 inhibition | + | 0.8131 | 81.31% |
| CYP2C8 inhibition | - | 0.7171 | 71.71% |
| CYP inhibitory promiscuity | - | 0.5397 | 53.97% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7002 | 70.02% |
| Carcinogenicity (trinary) | Non-required | 0.6354 | 63.54% |
| Eye corrosion | - | 0.9037 | 90.37% |
| Eye irritation | - | 0.8179 | 81.79% |
| Skin irritation | - | 0.6719 | 67.19% |
| Skin corrosion | - | 0.8551 | 85.51% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4207 | 42.07% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7319 | 73.19% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.9155 | 91.55% |
| Acute Oral Toxicity (c) | III | 0.7032 | 70.32% |
| Estrogen receptor binding | + | 0.7577 | 75.77% |
| Androgen receptor binding | - | 0.5511 | 55.11% |
| Thyroid receptor binding | + | 0.6429 | 64.29% |
| Glucocorticoid receptor binding | + | 0.6183 | 61.83% |
| Aromatase binding | - | 0.7444 | 74.44% |
| PPAR gamma | + | 0.8550 | 85.50% |
| Honey bee toxicity | - | 0.9122 | 91.22% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5550 | 55.50% |
| Fish aquatic toxicity | - | 0.8486 | 84.86% |
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 | 97.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.58% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.65% | 99.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 93.22% | 87.45% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.84% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.94% | 94.73% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.63% | 93.18% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.19% | 97.23% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.92% | 90.24% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 86.12% | 93.81% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.87% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.47% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.66% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.54% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.29% | 89.62% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.00% | 93.04% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.38% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162982212 |
| LOTUS | LTS0058885 |
| wikiData | Q105150133 |