Trimethylamine Hydrochloride
| Internal ID | 2409b336-23b5-401d-bd71-06c0458d7909 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Trialkylamines |
| IUPAC Name | N,N-dimethylmethanamine;hydrochloride |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C3H9N.ClH/c1-4(2)3;/h1-3H3;1H |
| InChI Key | SZYJELPVAFJOGJ-UHFFFAOYSA-N |
| Popularity | 140 references in papers |
| Molecular Formula | C3H10ClN |
| Molecular Weight | 95.57 g/mol |
| Exact Mass | 95.0501770 g/mol |
| Topological Polar Surface Area (TPSA) | 3.20 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.60 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 593-81-7 |
| TRIMETHYLAMMONIUM CHLORIDE |
| HEGZADESIL |
| N,N-dimethylmethanamine hydrochloride |
| N,N-dimethylmethanamine;hydrochloride |
| Trimethylamine HCl |
| DTXSID5027229 |
| Me3N.HCl |
| NSC-91484 |
| (CH3)3N.HCl |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9639 | 96.39% |
| Caco-2 | - | 0.5432 | 54.32% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.8429 | 84.29% |
| Subcellular localzation | Lysosomes | 0.7121 | 71.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9747 | 97.47% |
| OATP1B3 inhibitior | + | 0.9536 | 95.36% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9622 | 96.22% |
| P-glycoprotein inhibitior | - | 0.9892 | 98.92% |
| P-glycoprotein substrate | - | 0.9882 | 98.82% |
| CYP3A4 substrate | - | 0.7517 | 75.17% |
| CYP2C9 substrate | - | 0.8170 | 81.70% |
| CYP2D6 substrate | + | 0.5187 | 51.87% |
| CYP3A4 inhibition | - | 0.9369 | 93.69% |
| CYP2C9 inhibition | - | 0.9315 | 93.15% |
| CYP2C19 inhibition | - | 0.8800 | 88.00% |
| CYP2D6 inhibition | - | 0.9448 | 94.48% |
| CYP1A2 inhibition | - | 0.8091 | 80.91% |
| CYP2C8 inhibition | - | 0.9988 | 99.88% |
| CYP inhibitory promiscuity | - | 0.8869 | 88.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5200 | 52.00% |
| Carcinogenicity (trinary) | Non-required | 0.5909 | 59.09% |
| Eye corrosion | + | 0.9789 | 97.89% |
| Eye irritation | + | 0.9861 | 98.61% |
| Skin irritation | + | 0.7257 | 72.57% |
| Skin corrosion | + | 0.9461 | 94.61% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7743 | 77.43% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.8677 | 86.77% |
| skin sensitisation | - | 0.7171 | 71.71% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.7289 | 72.89% |
| Nephrotoxicity | + | 0.6689 | 66.89% |
| Acute Oral Toxicity (c) | II | 0.6178 | 61.78% |
| Estrogen receptor binding | - | 0.8906 | 89.06% |
| Androgen receptor binding | - | 0.9514 | 95.14% |
| Thyroid receptor binding | - | 0.8377 | 83.77% |
| Glucocorticoid receptor binding | - | 0.8608 | 86.08% |
| Aromatase binding | - | 0.8810 | 88.10% |
| PPAR gamma | - | 0.8992 | 89.92% |
| Honey bee toxicity | - | 0.8476 | 84.76% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.7573 | 75.73% |
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 | 82.55% | 96.09% |
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