(1,1,2,2-Tetradeuterio-2-hydroxyethyl)-tris(trideuteriomethyl)azanium
| Internal ID | f55b042a-f41b-4a1a-abef-caad2ac8148d |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Quaternary ammonium salts > Cholines |
| IUPAC Name | (1,1,2,2-tetradeuterio-2-hydroxyethyl)-tris(trideuteriomethyl)azanium |
| SMILES (Canonical) | C[N+](C)(C)CCO |
| SMILES (Isomeric) | [2H]C([2H])([2H])[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])O |
| InChI | InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1/i1D3,2D3,3D3,4D2,5D2 |
| InChI Key | OEYIOHPDSNJKLS-RWNMDAAESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C5H14NO+ |
| Molecular Weight | 117.25 g/mol |
| Exact Mass | 117.189136767 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.32 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9118 | 91.18% |
| Caco-2 | + | 0.5740 | 57.40% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.7710 | 77.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9537 | 95.37% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9327 | 93.27% |
| P-glycoprotein inhibitior | - | 0.9499 | 94.99% |
| P-glycoprotein substrate | - | 0.9826 | 98.26% |
| CYP3A4 substrate | - | 0.7269 | 72.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7309 | 73.09% |
| CYP3A4 inhibition | - | 0.9916 | 99.16% |
| CYP2C9 inhibition | - | 0.9532 | 95.32% |
| CYP2C19 inhibition | - | 0.9477 | 94.77% |
| CYP2D6 inhibition | - | 0.9199 | 91.99% |
| CYP1A2 inhibition | - | 0.9194 | 91.94% |
| CYP2C8 inhibition | - | 0.9630 | 96.30% |
| CYP inhibitory promiscuity | - | 0.9950 | 99.50% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.7122 | 71.22% |
| Eye corrosion | + | 0.8803 | 88.03% |
| Eye irritation | + | 0.8036 | 80.36% |
| Skin irritation | + | 0.6378 | 63.78% |
| Skin corrosion | + | 0.9014 | 90.14% |
| Ames mutagenesis | - | 0.5564 | 55.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6903 | 69.03% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8092 | 80.92% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7064 | 70.64% |
| Acute Oral Toxicity (c) | III | 0.7822 | 78.22% |
| Estrogen receptor binding | - | 0.7768 | 77.68% |
| Androgen receptor binding | - | 0.9231 | 92.31% |
| Thyroid receptor binding | - | 0.7052 | 70.52% |
| Glucocorticoid receptor binding | - | 0.6413 | 64.13% |
| Aromatase binding | - | 0.6179 | 61.79% |
| PPAR gamma | - | 0.6022 | 60.22% |
| Honey bee toxicity | - | 0.9188 | 91.88% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.9892 | 98.92% |
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 | 90.51% | 96.09% |
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