Nonane, 1,1-diethoxy-
| Internal ID | d4385921-8c8c-4808-a573-adb8606c0bb3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals |
| IUPAC Name | 1,1-diethoxynonane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H28O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h13H,4-12H2,1-3H3 |
| InChI Key | RJMSGTVQHHFVLK-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C13H28O2 |
| Molecular Weight | 216.36 g/mol |
| Exact Mass | 216.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.14 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| Nonanal diethyl acetal |
| 54815-13-3 |
| Nonane, 1,1-diethoxy- |
| EINECS 259-360-4 |
| DTXSID7068976 |
| RefChem:854484 |
| DTXCID8041797 |
| 259-360-4 |
| MFCD00672806 |
| Nonanaldiethylacetal |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.9223 | 92.23% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4584 | 45.84% |
| OATP2B1 inhibitior | - | 0.8445 | 84.45% |
| OATP1B1 inhibitior | + | 0.9506 | 95.06% |
| OATP1B3 inhibitior | + | 0.9256 | 92.56% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6457 | 64.57% |
| P-glycoprotein inhibitior | - | 0.9366 | 93.66% |
| P-glycoprotein substrate | - | 0.9023 | 90.23% |
| CYP3A4 substrate | - | 0.6112 | 61.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7657 | 76.57% |
| CYP3A4 inhibition | - | 0.9451 | 94.51% |
| CYP2C9 inhibition | - | 0.9307 | 93.07% |
| CYP2C19 inhibition | - | 0.9037 | 90.37% |
| CYP2D6 inhibition | - | 0.9192 | 91.92% |
| CYP1A2 inhibition | - | 0.7688 | 76.88% |
| CYP2C8 inhibition | - | 0.9548 | 95.48% |
| CYP inhibitory promiscuity | - | 0.8311 | 83.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6300 | 63.00% |
| Carcinogenicity (trinary) | Non-required | 0.6398 | 63.98% |
| Eye corrosion | + | 0.9647 | 96.47% |
| Eye irritation | + | 0.9646 | 96.46% |
| Skin irritation | - | 0.8064 | 80.64% |
| Skin corrosion | - | 0.9959 | 99.59% |
| Ames mutagenesis | - | 0.9337 | 93.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6536 | 65.36% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6060 | 60.60% |
| skin sensitisation | + | 0.5079 | 50.79% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.9182 | 91.82% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.7707 | 77.07% |
| Acute Oral Toxicity (c) | III | 0.8905 | 89.05% |
| Estrogen receptor binding | - | 0.8313 | 83.13% |
| Androgen receptor binding | - | 0.7931 | 79.31% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.7738 | 77.38% |
| Aromatase binding | - | 0.8070 | 80.70% |
| PPAR gamma | - | 0.8647 | 86.47% |
| Honey bee toxicity | - | 0.9560 | 95.60% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.7469 | 74.69% |
| Fish aquatic toxicity | + | 0.8910 | 89.10% |
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 |
|---|---|---|---|---|
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.56% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.25% | 97.29% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 92.43% | 91.81% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 92.06% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.06% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.81% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.43% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.07% | 99.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.12% | 93.67% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 87.35% | 90.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.84% | 93.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.39% | 85.94% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.68% | 89.63% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.32% | 95.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.12% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.90% | 100.00% |
| CHEMBL240 | Q12809 | HERG | 81.46% | 89.76% |
Below are displayed all the plants proven (via scientific papers) to contain this
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