N-[3-[4-[(1S)-2-amino-1-hydroxyethyl]-2,6-dibromophenoxy]propyl]-1-cyanoformamide
| Internal ID | 508e4d3f-346f-4e45-9562-3c35b343c321 |
| Taxonomy | Benzenoids > Phenol ethers |
| IUPAC Name | N-[3-[4-[(1S)-2-amino-1-hydroxyethyl]-2,6-dibromophenoxy]propyl]-1-cyanoformamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H15Br2N3O3/c14-9-4-8(11(19)6-16)5-10(15)13(9)21-3-1-2-18-12(20)7-17/h4-5,11,19H,1-3,6,16H2,(H,18,20)/t11-/m1/s1 |
| InChI Key | BKBCHPBOYFBMRI-LLVKDONJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H15Br2N3O3 |
| Molecular Weight | 421.08 g/mol |
| Exact Mass | 420.94597 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.61 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of N-[3-[4-[(1S)-2-amino-1-hydroxyethyl]-2,6-dibromophenoxy]propyl]-1-cyanoformamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-3-4-1s-2-amino-1-hydroxyethyl-26-dibromophenoxypropyl-1-cyanoformamide.jpg "2D Structure of N-[3-[4-[(1S)-2-amino-1-hydroxyethyl]-2,6-dibromophenoxy]propyl]-1-cyanoformamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | - | 0.6978 | 69.78% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8386 | 83.86% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.9562 | 95.62% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8174 | 81.74% |
| P-glycoprotein inhibitior | - | 0.8794 | 87.94% |
| P-glycoprotein substrate | - | 0.6704 | 67.04% |
| CYP3A4 substrate | + | 0.5088 | 50.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6706 | 67.06% |
| CYP3A4 inhibition | - | 0.7786 | 77.86% |
| CYP2C9 inhibition | - | 0.7843 | 78.43% |
| CYP2C19 inhibition | + | 0.5275 | 52.75% |
| CYP2D6 inhibition | - | 0.7466 | 74.66% |
| CYP1A2 inhibition | + | 0.6711 | 67.11% |
| CYP2C8 inhibition | - | 0.6635 | 66.35% |
| CYP inhibitory promiscuity | - | 0.7354 | 73.54% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7302 | 73.02% |
| Carcinogenicity (trinary) | Non-required | 0.6682 | 66.82% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.9680 | 96.80% |
| Skin irritation | - | 0.7790 | 77.90% |
| Skin corrosion | - | 0.9408 | 94.08% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3997 | 39.97% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5898 | 58.98% |
| skin sensitisation | - | 0.8370 | 83.70% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8781 | 87.81% |
| Acute Oral Toxicity (c) | III | 0.7386 | 73.86% |
| Estrogen receptor binding | + | 0.6593 | 65.93% |
| Androgen receptor binding | - | 0.5286 | 52.86% |
| Thyroid receptor binding | + | 0.6739 | 67.39% |
| Glucocorticoid receptor binding | - | 0.5182 | 51.82% |
| Aromatase binding | - | 0.5416 | 54.16% |
| PPAR gamma | + | 0.8290 | 82.90% |
| Honey bee toxicity | - | 0.7733 | 77.33% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5902 | 59.02% |
| Fish aquatic toxicity | - | 0.7908 | 79.08% |
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 | 97.90% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.60% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.66% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.94% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.12% | 89.34% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.64% | 98.75% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 89.34% | 93.81% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.24% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.78% | 94.73% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 88.11% | 89.67% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.91% | 97.21% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.65% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.29% | 98.95% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 86.25% | 94.97% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.53% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.32% | 90.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.16% | 96.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.06% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.36% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.14% | 89.62% |
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 | 163046703 |
| LOTUS | LTS0193731 |
| wikiData | Q104937479 |