2-Butene-1,4-diol
| Internal ID | 16f54705-b9e0-4626-8b27-9ead89e35a89 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols |
| IUPAC Name | (E)-but-2-ene-1,4-diol |
| SMILES (Canonical) | C(C=CCO)O |
| SMILES (Isomeric) | C(/C=C/CO)O |
| InChI | InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1+ |
| InChI Key | ORTVZLZNOYNASJ-OWOJBTEDSA-N |
| Popularity | 148 references in papers |
| Molecular Formula | C4H8O2 |
| Molecular Weight | 88.11 g/mol |
| Exact Mass | 88.052429494 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -0.47 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 821-11-4 |
| (E)-but-2-ene-1,4-diol |
| trans-2-Butene-1,4-diol |
| Penitricin C |
| 2-butene-1,4-diol, (2E)- |
| 110-64-5 |
| Butenediol |
| but-2-ene-1,4-diol |
| (2E)-2-Butene-1,4-diol |
| (2E)-but-2-ene-1,4-diol |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9403 | 94.03% |
| Caco-2 | + | 0.7257 | 72.57% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4831 | 48.31% |
| OATP2B1 inhibitior | - | 0.8658 | 86.58% |
| OATP1B1 inhibitior | + | 0.9516 | 95.16% |
| OATP1B3 inhibitior | + | 0.9496 | 94.96% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9421 | 94.21% |
| P-glycoprotein inhibitior | - | 0.9819 | 98.19% |
| P-glycoprotein substrate | - | 0.9964 | 99.64% |
| CYP3A4 substrate | - | 0.8351 | 83.51% |
| CYP2C9 substrate | - | 0.8137 | 81.37% |
| CYP2D6 substrate | - | 0.7599 | 75.99% |
| CYP3A4 inhibition | - | 0.9453 | 94.53% |
| CYP2C9 inhibition | - | 0.8965 | 89.65% |
| CYP2C19 inhibition | - | 0.8842 | 88.42% |
| CYP2D6 inhibition | - | 0.9565 | 95.65% |
| CYP1A2 inhibition | - | 0.8132 | 81.32% |
| CYP2C8 inhibition | - | 0.9944 | 99.44% |
| CYP inhibitory promiscuity | - | 0.7845 | 78.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5183 | 51.83% |
| Carcinogenicity (trinary) | Non-required | 0.5328 | 53.28% |
| Eye corrosion | + | 0.9786 | 97.86% |
| Eye irritation | + | 0.9892 | 98.92% |
| Skin irritation | + | 0.7411 | 74.11% |
| Skin corrosion | + | 0.8499 | 84.99% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7058 | 70.58% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | + | 0.4823 | 48.23% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | - | 0.8889 | 88.89% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5158 | 51.58% |
| Acute Oral Toxicity (c) | III | 0.8125 | 81.25% |
| Estrogen receptor binding | - | 0.9503 | 95.03% |
| Androgen receptor binding | - | 0.9468 | 94.68% |
| Thyroid receptor binding | - | 0.9273 | 92.73% |
| Glucocorticoid receptor binding | - | 0.8723 | 87.23% |
| Aromatase binding | - | 0.8778 | 87.78% |
| PPAR gamma | - | 0.9103 | 91.03% |
| Honey bee toxicity | - | 0.9383 | 93.83% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8800 | 88.00% |
| Fish aquatic toxicity | - | 0.6315 | 63.15% |
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! | ||||
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 175854 |
| LOTUS | LTS0055641 |
| wikiData | Q27237056 |