(3-Hepta-1,3,5-triynyloxiran-2-yl)methanol
| Internal ID | 4fc242e8-6e6a-4521-aa3d-4618de8ce0e5 |
| Taxonomy | Organoheterocyclic compounds > Epoxides |
| IUPAC Name | (3-hepta-1,3,5-triynyloxiran-2-yl)methanol |
| SMILES (Canonical) | CC#CC#CC#CC1C(O1)CO |
| SMILES (Isomeric) | CC#CC#CC#CC1C(O1)CO |
| InChI | InChI=1S/C10H8O2/c1-2-3-4-5-6-7-9-10(8-11)12-9/h9-11H,8H2,1H3 |
| InChI Key | DLTRTPLJAAMGPB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H8O2 |
| Molecular Weight | 160.17 g/mol |
| Exact Mass | 160.052429494 g/mol |
| Topological Polar Surface Area (TPSA) | 32.80 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | -0.22 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9514 | 95.14% |
| Caco-2 | - | 0.9282 | 92.82% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5991 | 59.91% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.9096 | 90.96% |
| OATP1B3 inhibitior | + | 0.9563 | 95.63% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9124 | 91.24% |
| P-glycoprotein inhibitior | - | 0.9736 | 97.36% |
| P-glycoprotein substrate | - | 0.9742 | 97.42% |
| CYP3A4 substrate | - | 0.6001 | 60.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8032 | 80.32% |
| CYP3A4 inhibition | - | 0.9470 | 94.70% |
| CYP2C9 inhibition | - | 0.8604 | 86.04% |
| CYP2C19 inhibition | - | 0.7140 | 71.40% |
| CYP2D6 inhibition | - | 0.9538 | 95.38% |
| CYP1A2 inhibition | - | 0.6951 | 69.51% |
| CYP2C8 inhibition | - | 0.9604 | 96.04% |
| CYP inhibitory promiscuity | - | 0.8546 | 85.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Danger | 0.4488 | 44.88% |
| Eye corrosion | - | 0.5628 | 56.28% |
| Eye irritation | - | 0.8510 | 85.10% |
| Skin irritation | + | 0.7303 | 73.03% |
| Skin corrosion | - | 0.6284 | 62.84% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6055 | 60.55% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5551 | 55.51% |
| skin sensitisation | - | 0.6142 | 61.42% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7527 | 75.27% |
| Acute Oral Toxicity (c) | II | 0.5143 | 51.43% |
| Estrogen receptor binding | - | 0.7965 | 79.65% |
| Androgen receptor binding | - | 0.6673 | 66.73% |
| Thyroid receptor binding | - | 0.5549 | 55.49% |
| Glucocorticoid receptor binding | - | 0.6679 | 66.79% |
| Aromatase binding | - | 0.6247 | 62.47% |
| PPAR gamma | - | 0.6832 | 68.32% |
| Honey bee toxicity | - | 0.8960 | 89.60% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | - | 0.9740 | 97.40% |
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 | 92.58% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.94% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.16% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.45% | 99.17% |
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 | 10261368 |
| LOTUS | LTS0034441 |
| wikiData | Q75064644 |