Hydron;prop-2-enoate
| Internal ID | be38ac90-e318-4a95-b025-621ad8d883af |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Acrylic acids and derivatives > Acrylic acids |
| IUPAC Name | hydron;prop-2-enoate |
| SMILES (Canonical) | [H+].C=CC(=O)[O-] |
| SMILES (Isomeric) | [H+].C=CC(=O)[O-] |
| InChI | InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5) |
| InChI Key | NIXOWILDQLNWCW-UHFFFAOYSA-N |
| Popularity | 20 references in papers |
| Molecular Formula | C3H4O2 |
| Molecular Weight | 72.06 g/mol |
| Exact Mass | 72.021129366 g/mol |
| Topological Polar Surface Area (TPSA) | 40.10 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.97 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| Acrylic Acid (stabilized with MEHQ) |
| 59913-86-9 |
| SCHEMBL988622 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9798 | 97.98% |
| Caco-2 | + | 0.8494 | 84.94% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4520 | 45.20% |
| OATP2B1 inhibitior | - | 0.8678 | 86.78% |
| OATP1B1 inhibitior | + | 0.9622 | 96.22% |
| OATP1B3 inhibitior | + | 0.9529 | 95.29% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9617 | 96.17% |
| P-glycoprotein inhibitior | - | 0.9886 | 98.86% |
| P-glycoprotein substrate | - | 0.9980 | 99.80% |
| CYP3A4 substrate | - | 0.7774 | 77.74% |
| CYP2C9 substrate | - | 0.8095 | 80.95% |
| CYP2D6 substrate | - | 0.8945 | 89.45% |
| CYP3A4 inhibition | - | 0.9514 | 95.14% |
| CYP2C9 inhibition | - | 0.9276 | 92.76% |
| CYP2C19 inhibition | - | 0.9322 | 93.22% |
| CYP2D6 inhibition | - | 0.9556 | 95.56% |
| CYP1A2 inhibition | - | 0.8550 | 85.50% |
| CYP2C8 inhibition | - | 0.9823 | 98.23% |
| CYP inhibitory promiscuity | - | 0.9618 | 96.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7537 | 75.37% |
| Carcinogenicity (trinary) | Non-required | 0.6560 | 65.60% |
| Eye corrosion | + | 0.9894 | 98.94% |
| Eye irritation | + | 0.9756 | 97.56% |
| Skin irritation | + | 0.8937 | 89.37% |
| Skin corrosion | + | 0.8076 | 80.76% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8535 | 85.35% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.8500 | 85.00% |
| skin sensitisation | + | 0.6434 | 64.34% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.8889 | 88.89% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.7273 | 72.73% |
| Acute Oral Toxicity (c) | III | 0.4372 | 43.72% |
| Estrogen receptor binding | - | 0.8860 | 88.60% |
| Androgen receptor binding | - | 0.8951 | 89.51% |
| Thyroid receptor binding | - | 0.8737 | 87.37% |
| Glucocorticoid receptor binding | - | 0.8743 | 87.43% |
| Aromatase binding | - | 0.9128 | 91.28% |
| PPAR gamma | - | 0.7925 | 79.25% |
| Honey bee toxicity | - | 0.7369 | 73.69% |
| Biodegradation | + | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.8448 | 84.48% |
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 | 92.90% | 83.82% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 89.33% | 82.05% |
| CHEMBL5251 | Q06187 | Tyrosine-protein kinase BTK | 85.85% | 98.51% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 19966351 |
| NPASS | NPC20903 |
| ChEMBL | CHEMBL1213529 |