(1S)-1,5-Dimethyl-4-hexenyl acetate
| Internal ID | 278c4804-02e5-4655-a9ee-91ac34b5e8a8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(2S)-6-methylhept-5-en-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H18O2/c1-8(2)6-5-7-9(3)12-10(4)11/h6,9H,5,7H2,1-4H3/t9-/m0/s1 |
| InChI Key | ZAKWGQOSOHQPJA-VIFPVBQESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H18O2 |
| Molecular Weight | 170.25 g/mol |
| Exact Mass | 170.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.8101 | 81.01% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5037 | 50.37% |
| OATP2B1 inhibitior | - | 0.8516 | 85.16% |
| OATP1B1 inhibitior | + | 0.9341 | 93.41% |
| OATP1B3 inhibitior | + | 0.8874 | 88.74% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9402 | 94.02% |
| P-glycoprotein inhibitior | - | 0.9729 | 97.29% |
| P-glycoprotein substrate | - | 0.9640 | 96.40% |
| CYP3A4 substrate | - | 0.6268 | 62.68% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8708 | 87.08% |
| CYP3A4 inhibition | - | 0.9454 | 94.54% |
| CYP2C9 inhibition | - | 0.9138 | 91.38% |
| CYP2C19 inhibition | - | 0.8428 | 84.28% |
| CYP2D6 inhibition | - | 0.9437 | 94.37% |
| CYP1A2 inhibition | - | 0.7558 | 75.58% |
| CYP2C8 inhibition | - | 0.9949 | 99.49% |
| CYP inhibitory promiscuity | - | 0.7309 | 73.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5100 | 51.00% |
| Carcinogenicity (trinary) | Non-required | 0.5485 | 54.85% |
| Eye corrosion | + | 0.7357 | 73.57% |
| Eye irritation | + | 0.9400 | 94.00% |
| Skin irritation | + | 0.8050 | 80.50% |
| Skin corrosion | - | 0.9791 | 97.91% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6563 | 65.63% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5566 | 55.66% |
| skin sensitisation | + | 0.7997 | 79.97% |
| Respiratory toxicity | - | 0.9444 | 94.44% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.7160 | 71.60% |
| Acute Oral Toxicity (c) | III | 0.6514 | 65.14% |
| Estrogen receptor binding | - | 0.9555 | 95.55% |
| Androgen receptor binding | - | 0.8419 | 84.19% |
| Thyroid receptor binding | - | 0.8489 | 84.89% |
| Glucocorticoid receptor binding | - | 0.8907 | 89.07% |
| Aromatase binding | - | 0.9396 | 93.96% |
| PPAR gamma | - | 0.8275 | 82.75% |
| Honey bee toxicity | - | 0.8412 | 84.12% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8255 | 82.55% |
| Fish aquatic toxicity | + | 0.8239 | 82.39% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.76% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.44% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.69% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.07% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.67% | 89.34% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.66% | 89.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.44% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.39% | 94.73% |
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