(R)-thiomorpholine-3-carboxylic acid
| Internal ID | 6ceefa08-a446-473b-9a7c-013fe24c9dee |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids |
| IUPAC Name | (3R)-thiomorpholine-3-carboxylic acid |
| SMILES (Canonical) | C1CSCC(N1)C(=O)O |
| SMILES (Isomeric) | C1CSC[C@H](N1)C(=O)O |
| InChI | InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 |
| InChI Key | JOKIQGQOKXGHDV-BYPYZUCNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C5H9NO2S |
| Molecular Weight | 147.20 g/mol |
| Exact Mass | 147.03539970 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | -2.40 |
| Atomic LogP (AlogP) | -0.22 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 65527-54-0 |
| (3R)-thiomorpholine-3-carboxylic acid |
| (3R)-Thiomorpholinecarboxylic acid |
| CHEBI:36394 |
| Chordarine |
| 3-THIOMORPHOLINECARBOXYLIC ACID, (3R)- |
| SCHEMBL707340 |
| CHEMBL3245366 |
| (R)-Thiomorpholinecarboxylic acid |
| DTXSID10360768 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9459 | 94.59% |
| Caco-2 | - | 0.8997 | 89.97% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5821 | 58.21% |
| OATP2B1 inhibitior | - | 0.8389 | 83.89% |
| OATP1B1 inhibitior | + | 0.9747 | 97.47% |
| OATP1B3 inhibitior | + | 0.9503 | 95.03% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9733 | 97.33% |
| P-glycoprotein inhibitior | - | 0.9891 | 98.91% |
| P-glycoprotein substrate | - | 0.9610 | 96.10% |
| CYP3A4 substrate | - | 0.6899 | 68.99% |
| CYP2C9 substrate | - | 0.6095 | 60.95% |
| CYP2D6 substrate | - | 0.8041 | 80.41% |
| CYP3A4 inhibition | - | 0.9958 | 99.58% |
| CYP2C9 inhibition | - | 0.9636 | 96.36% |
| CYP2C19 inhibition | - | 0.9504 | 95.04% |
| CYP2D6 inhibition | - | 0.9440 | 94.40% |
| CYP1A2 inhibition | - | 0.9148 | 91.48% |
| CYP2C8 inhibition | - | 0.9759 | 97.59% |
| CYP inhibitory promiscuity | - | 0.9974 | 99.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7013 | 70.13% |
| Eye corrosion | - | 0.8599 | 85.99% |
| Eye irritation | + | 0.9682 | 96.82% |
| Skin irritation | - | 0.5584 | 55.84% |
| Skin corrosion | - | 0.8413 | 84.13% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7876 | 78.76% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8618 | 86.18% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5409 | 54.09% |
| Nephrotoxicity | - | 0.5560 | 55.60% |
| Acute Oral Toxicity (c) | III | 0.5654 | 56.54% |
| Estrogen receptor binding | - | 0.9383 | 93.83% |
| Androgen receptor binding | - | 0.7538 | 75.38% |
| Thyroid receptor binding | - | 0.8948 | 89.48% |
| Glucocorticoid receptor binding | - | 0.9326 | 93.26% |
| Aromatase binding | - | 0.8569 | 85.69% |
| PPAR gamma | - | 0.7041 | 70.41% |
| Honey bee toxicity | - | 0.9485 | 94.85% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.9398 | 93.98% |
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 |
|---|---|---|---|---|
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 92.22% | 95.42% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.31% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.89% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.98% | 96.09% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.65% | 92.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.57% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.57% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.91% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.75% | 97.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.72% | 95.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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