Calcium bis(prop-2-enoate)
| Internal ID | e8457c59-5b85-47d0-9fac-a153988d531d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Acrylic acids and derivatives > Acrylic acids |
| IUPAC Name | calcium bis(prop-2-enoate) |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/2C3H4O2.Ca/c2*1-2-3(4)5;/h2*2H,1H2,(H,4,5);/q;;+2/p-2 |
| InChI Key | TXTCTCUXLQYGLA-UHFFFAOYSA-L |
| Popularity | 66 references in papers |
| Molecular Formula | C6H6CaO4 |
| Molecular Weight | 182.19 g/mol |
| Exact Mass | 181.9891995 g/mol |
| Topological Polar Surface Area (TPSA) | 80.30 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -2.54 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8774 | 87.74% |
| Caco-2 | + | 0.8426 | 84.26% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7199 | 71.99% |
| OATP2B1 inhibitior | - | 0.8666 | 86.66% |
| OATP1B1 inhibitior | + | 0.9571 | 95.71% |
| OATP1B3 inhibitior | + | 0.9550 | 95.50% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9753 | 97.53% |
| P-glycoprotein inhibitior | - | 0.9878 | 98.78% |
| P-glycoprotein substrate | - | 0.9978 | 99.78% |
| CYP3A4 substrate | - | 0.7924 | 79.24% |
| CYP2C9 substrate | - | 0.8095 | 80.95% |
| CYP2D6 substrate | - | 0.8945 | 89.45% |
| CYP3A4 inhibition | - | 0.8659 | 86.59% |
| CYP2C9 inhibition | - | 0.8844 | 88.44% |
| CYP2C19 inhibition | - | 0.8854 | 88.54% |
| CYP2D6 inhibition | - | 0.9303 | 93.03% |
| CYP1A2 inhibition | - | 0.8713 | 87.13% |
| CYP2C8 inhibition | - | 0.9853 | 98.53% |
| CYP inhibitory promiscuity | - | 0.9754 | 97.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6571 | 65.71% |
| Carcinogenicity (trinary) | Non-required | 0.6964 | 69.64% |
| Eye corrosion | + | 0.7569 | 75.69% |
| Eye irritation | + | 0.9895 | 98.95% |
| Skin irritation | + | 0.7091 | 70.91% |
| Skin corrosion | + | 0.5318 | 53.18% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8281 | 82.81% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.7201 | 72.01% |
| skin sensitisation | + | 0.5913 | 59.13% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7093 | 70.93% |
| Acute Oral Toxicity (c) | I | 0.3731 | 37.31% |
| Estrogen receptor binding | - | 0.8238 | 82.38% |
| Androgen receptor binding | - | 0.8239 | 82.39% |
| Thyroid receptor binding | - | 0.8828 | 88.28% |
| Glucocorticoid receptor binding | - | 0.7855 | 78.55% |
| Aromatase binding | - | 0.9282 | 92.82% |
| PPAR gamma | - | 0.7538 | 75.38% |
| Honey bee toxicity | - | 0.7391 | 73.91% |
| Biodegradation | + | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.9518 | 95.18% |
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 | 90.26% | 83.82% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 86.26% | 82.05% |
| CHEMBL5251 | Q06187 | Tyrosine-protein kinase BTK | 84.17% | 98.51% |
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