Glutaric acid, di(2-propylpentyl) ester
| Internal ID | faa12023-981a-4ca9-bb8d-3ce4f54a3d41 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | bis(2-propylpentyl) pentanedioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H40O4/c1-5-10-18(11-6-2)16-24-20(22)14-9-15-21(23)25-17-19(12-7-3)13-8-4/h18-19H,5-17H2,1-4H3 |
| InChI Key | KCVNBRDWPJHGDJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H40O4 |
| Molecular Weight | 356.50 g/mol |
| Exact Mass | 356.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.68 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| Glutaric acid, di(2-propylpentyl) ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9656 | 96.56% |
| Caco-2 | + | 0.6738 | 67.38% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8070 | 80.70% |
| OATP2B1 inhibitior | - | 0.8463 | 84.63% |
| OATP1B1 inhibitior | + | 0.9344 | 93.44% |
| OATP1B3 inhibitior | + | 0.9560 | 95.60% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7278 | 72.78% |
| P-glycoprotein inhibitior | - | 0.6346 | 63.46% |
| P-glycoprotein substrate | - | 0.9034 | 90.34% |
| CYP3A4 substrate | - | 0.5944 | 59.44% |
| CYP2C9 substrate | + | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.9036 | 90.36% |
| CYP2C9 inhibition | - | 0.9109 | 91.09% |
| CYP2C19 inhibition | - | 0.9152 | 91.52% |
| CYP2D6 inhibition | - | 0.9048 | 90.48% |
| CYP1A2 inhibition | - | 0.8985 | 89.85% |
| CYP2C8 inhibition | - | 0.9721 | 97.21% |
| CYP inhibitory promiscuity | - | 0.8688 | 86.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6366 | 63.66% |
| Carcinogenicity (trinary) | Non-required | 0.6190 | 61.90% |
| Eye corrosion | + | 0.7968 | 79.68% |
| Eye irritation | + | 0.8261 | 82.61% |
| Skin irritation | - | 0.9132 | 91.32% |
| Skin corrosion | - | 0.9923 | 99.23% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5249 | 52.49% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5224 | 52.24% |
| skin sensitisation | - | 0.9376 | 93.76% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.4669 | 46.69% |
| Acute Oral Toxicity (c) | IV | 0.7747 | 77.47% |
| Estrogen receptor binding | - | 0.5214 | 52.14% |
| Androgen receptor binding | - | 0.9401 | 94.01% |
| Thyroid receptor binding | - | 0.5620 | 56.20% |
| Glucocorticoid receptor binding | - | 0.6100 | 61.00% |
| Aromatase binding | - | 0.7112 | 71.12% |
| PPAR gamma | - | 0.6062 | 60.62% |
| Honey bee toxicity | - | 0.9609 | 96.09% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6255 | 62.55% |
| Fish aquatic toxicity | + | 0.9525 | 95.25% |
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 | 97.16% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.29% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.92% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.20% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.25% | 90.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.36% | 97.21% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.82% | 97.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.77% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.44% | 96.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.12% | 98.03% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.56% | 85.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.51% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.82% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.60% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 91706098 |
| LOTUS | LTS0027730 |
| wikiData | Q105138976 |