CID 12698377
| Internal ID | d55e551e-6fed-47e4-a541-8687f4200a15 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Trialkylamines |
| IUPAC Name | trimethylazanium chloride |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C3H9N.ClH/c1-4(2)3;/h1-3H3;1H |
| InChI Key | SZYJELPVAFJOGJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C3H10ClN |
| Molecular Weight | 95.57 g/mol |
| Exact Mass | 95.0501770 g/mol |
| Topological Polar Surface Area (TPSA) | 4.40 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -4.24 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8776 | 87.76% |
| Caco-2 | - | 0.5432 | 54.32% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Lysosomes | 0.8249 | 82.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9764 | 97.64% |
| OATP1B3 inhibitior | + | 0.9517 | 95.17% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9622 | 96.22% |
| P-glycoprotein inhibitior | - | 0.9892 | 98.92% |
| P-glycoprotein substrate | - | 0.9906 | 99.06% |
| CYP3A4 substrate | - | 0.8306 | 83.06% |
| CYP2C9 substrate | - | 0.8166 | 81.66% |
| CYP2D6 substrate | - | 0.7301 | 73.01% |
| CYP3A4 inhibition | - | 0.9302 | 93.02% |
| CYP2C9 inhibition | - | 0.9177 | 91.77% |
| CYP2C19 inhibition | - | 0.8743 | 87.43% |
| CYP2D6 inhibition | - | 0.9161 | 91.61% |
| CYP1A2 inhibition | - | 0.8481 | 84.81% |
| CYP2C8 inhibition | - | 0.9927 | 99.27% |
| CYP inhibitory promiscuity | - | 0.8994 | 89.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5200 | 52.00% |
| Carcinogenicity (trinary) | Non-required | 0.6047 | 60.47% |
| Eye corrosion | + | 0.9143 | 91.43% |
| Eye irritation | + | 0.9861 | 98.61% |
| Skin irritation | + | 0.6622 | 66.22% |
| Skin corrosion | + | 0.9159 | 91.59% |
| Ames mutagenesis | - | 0.6437 | 64.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7743 | 77.43% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.9000 | 90.00% |
| skin sensitisation | - | 0.7519 | 75.19% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.6539 | 65.39% |
| Nephrotoxicity | + | 0.6504 | 65.04% |
| Acute Oral Toxicity (c) | II | 0.5439 | 54.39% |
| 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 | - | 0.8805 | 88.05% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.7392 | 73.92% |
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 |
|---|---|---|---|---|
| No predicted targets yet! | ||||
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