(4S)-hex-2-yne-1,4-diol
| Internal ID | c887b02c-f136-4a79-aa4e-71a512e4cb38 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (4S)-hex-2-yne-1,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H10O2/c1-2-6(8)4-3-5-7/h6-8H,2,5H2,1H3/t6-/m0/s1 |
| InChI Key | SBFXIKAUMNVVCT-LURJTMIESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C6H10O2 |
| Molecular Weight | 114.14 g/mol |
| Exact Mass | 114.068079557 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.25 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9791 | 97.91% |
| Caco-2 | + | 0.6051 | 60.51% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5383 | 53.83% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.9239 | 92.39% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9400 | 94.00% |
| P-glycoprotein inhibitior | - | 0.9892 | 98.92% |
| P-glycoprotein substrate | - | 0.9564 | 95.64% |
| CYP3A4 substrate | - | 0.7300 | 73.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7321 | 73.21% |
| CYP3A4 inhibition | - | 0.8692 | 86.92% |
| CYP2C9 inhibition | - | 0.8532 | 85.32% |
| CYP2C19 inhibition | - | 0.8465 | 84.65% |
| CYP2D6 inhibition | - | 0.9409 | 94.09% |
| CYP1A2 inhibition | - | 0.7497 | 74.97% |
| CYP2C8 inhibition | - | 0.9675 | 96.75% |
| CYP inhibitory promiscuity | - | 0.8042 | 80.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.7238 | 72.38% |
| Eye corrosion | + | 0.6557 | 65.57% |
| Eye irritation | + | 0.9714 | 97.14% |
| Skin irritation | - | 0.5857 | 58.57% |
| Skin corrosion | - | 0.7357 | 73.57% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5403 | 54.03% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5284 | 52.84% |
| skin sensitisation | - | 0.7044 | 70.44% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6258 | 62.58% |
| Acute Oral Toxicity (c) | III | 0.4472 | 44.72% |
| Estrogen receptor binding | - | 0.8919 | 89.19% |
| Androgen receptor binding | - | 0.8776 | 87.76% |
| Thyroid receptor binding | - | 0.7185 | 71.85% |
| Glucocorticoid receptor binding | - | 0.8035 | 80.35% |
| Aromatase binding | - | 0.8206 | 82.06% |
| PPAR gamma | - | 0.8054 | 80.54% |
| Honey bee toxicity | - | 0.9351 | 93.51% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | - | 0.9242 | 92.42% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.35% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.81% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.83% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102369829 |
| LOTUS | LTS0049971 |
| wikiData | Q105249405 |