[(5R)-2-amino-5-[(dimethylamino)methyl]-4,5-dihydroimidazol-1-yl] methyl hydrogen phosphate
| Internal ID | 40a35122-4e83-4b39-961a-cefdba018ec9 |
| Taxonomy | Organic acids and derivatives > Organic phosphoric acids and derivatives > Phosphate esters > Alkyl phosphates > Monoalkyl phosphates |
| IUPAC Name | [(5R)-2-amino-5-[(dimethylamino)methyl]-4,5-dihydroimidazol-1-yl] methyl hydrogen phosphate |
| SMILES (Canonical) | CN(C)CC1CN=C(N1OP(=O)(O)OC)N |
| SMILES (Isomeric) | CN(C)C[C@@H]1CN=C(N1OP(=O)(O)OC)N |
| InChI | InChI=1S/C7H17N4O4P/c1-10(2)5-6-4-9-7(8)11(6)15-16(12,13)14-3/h6H,4-5H2,1-3H3,(H2,8,9)(H,12,13)/t6-/m0/s1 |
| InChI Key | FYXHGVMFJYHPFX-LURJTMIESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H17N4O4P |
| Molecular Weight | 252.21 g/mol |
| Exact Mass | 252.09874203 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | -4.40 |
| Atomic LogP (AlogP) | -0.77 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| [(5R)-2-amino-5-[(dimethylamino)methyl]-4,5-dihydroimidazol-1-yl] methyl hydrogen phosphate |
![2D Structure of [(5R)-2-amino-5-[(dimethylamino)methyl]-4,5-dihydroimidazol-1-yl] methyl hydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/5r-2-amino-5-dimethylaminomethyl-45-dihydroimidazol-1-yl-methyl-hydrogen-phosphate.jpg "2D Structure of [(5R)-2-amino-5-[(dimethylamino)methyl]-4,5-dihydroimidazol-1-yl] methyl hydrogen phosphate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5657 | 56.57% |
| Caco-2 | - | 0.6446 | 64.46% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5508 | 55.08% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.9454 | 94.54% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8876 | 88.76% |
| P-glycoprotein inhibitior | - | 0.9452 | 94.52% |
| P-glycoprotein substrate | - | 0.6703 | 67.03% |
| CYP3A4 substrate | + | 0.5051 | 50.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4199 | 41.99% |
| CYP3A4 inhibition | - | 0.7748 | 77.48% |
| CYP2C9 inhibition | - | 0.7918 | 79.18% |
| CYP2C19 inhibition | - | 0.7262 | 72.62% |
| CYP2D6 inhibition | - | 0.8513 | 85.13% |
| CYP1A2 inhibition | - | 0.7586 | 75.86% |
| CYP2C8 inhibition | - | 0.9634 | 96.34% |
| CYP inhibitory promiscuity | - | 0.9873 | 98.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5090 | 50.90% |
| Eye corrosion | - | 0.9726 | 97.26% |
| Eye irritation | - | 0.8930 | 89.30% |
| Skin irritation | - | 0.7519 | 75.19% |
| Skin corrosion | - | 0.9093 | 90.93% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6364 | 63.64% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8177 | 81.77% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7377 | 73.77% |
| Acute Oral Toxicity (c) | III | 0.5654 | 56.54% |
| Estrogen receptor binding | - | 0.8198 | 81.98% |
| Androgen receptor binding | - | 0.7838 | 78.38% |
| Thyroid receptor binding | - | 0.6255 | 62.55% |
| Glucocorticoid receptor binding | - | 0.7067 | 70.67% |
| Aromatase binding | + | 0.5868 | 58.68% |
| PPAR gamma | - | 0.4866 | 48.66% |
| Honey bee toxicity | - | 0.6361 | 63.61% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.5813 | 58.13% |
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 | 98.79% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.88% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.85% | 95.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.69% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14396513 |
| LOTUS | LTS0048566 |
| wikiData | Q105004780 |