[2-Hydroxymethyl]-2-aminoethanesulfonic acid
| Internal ID | 51737918-eafc-45c7-81e3-206db40d16ae |
| Taxonomy | Organic acids and derivatives > Organic sulfonic acids and derivatives > Organosulfonic acids and derivatives > Organosulfonic acids |
| IUPAC Name | 2-amino-3-hydroxypropane-1-sulfonic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C3H9NO4S/c4-3(1-5)2-9(6,7)8/h3,5H,1-2,4H2,(H,6,7,8) |
| InChI Key | IISXMZMYCYNVES-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C3H9NO4S |
| Molecular Weight | 155.18 g/mol |
| Exact Mass | 155.02522894 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | -4.70 |
| Atomic LogP (AlogP) | -1.81 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| [2-hydroxymethyl]-2-aminoethanesulfonic acid |
![2D Structure of [2-Hydroxymethyl]-2-aminoethanesulfonic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-hydroxymethyl-2-aminoethanesulfonic-acid.jpg "2D Structure of [2-Hydroxymethyl]-2-aminoethanesulfonic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8220 | 82.20% |
| Caco-2 | - | 0.7496 | 74.96% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.6500 | 65.00% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.9778 | 97.78% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9470 | 94.70% |
| P-glycoprotein inhibitior | - | 0.9819 | 98.19% |
| P-glycoprotein substrate | - | 0.9788 | 97.88% |
| CYP3A4 substrate | - | 0.7573 | 75.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7212 | 72.12% |
| CYP3A4 inhibition | - | 0.9709 | 97.09% |
| CYP2C9 inhibition | - | 0.8768 | 87.68% |
| CYP2C19 inhibition | - | 0.8599 | 85.99% |
| CYP2D6 inhibition | - | 0.9237 | 92.37% |
| CYP1A2 inhibition | - | 0.8266 | 82.66% |
| CYP2C8 inhibition | - | 0.9897 | 98.97% |
| CYP inhibitory promiscuity | - | 0.9906 | 99.06% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | + | 0.7034 | 70.34% |
| Carcinogenicity (trinary) | Non-required | 0.6771 | 67.71% |
| Eye corrosion | - | 0.8333 | 83.33% |
| Eye irritation | - | 0.8865 | 88.65% |
| Skin irritation | - | 0.7521 | 75.21% |
| Skin corrosion | - | 0.8282 | 82.82% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6886 | 68.86% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8468 | 84.68% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5695 | 56.95% |
| Acute Oral Toxicity (c) | III | 0.6062 | 60.62% |
| Estrogen receptor binding | - | 0.9161 | 91.61% |
| Androgen receptor binding | - | 0.8003 | 80.03% |
| Thyroid receptor binding | - | 0.8112 | 81.12% |
| Glucocorticoid receptor binding | - | 0.7981 | 79.81% |
| Aromatase binding | - | 0.8780 | 87.80% |
| PPAR gamma | - | 0.8655 | 86.55% |
| Honey bee toxicity | - | 0.7354 | 73.54% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.8592 | 85.92% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.38% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.75% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.99% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.32% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9812831 |
| LOTUS | LTS0128333 |
| wikiData | Q105113739 |