Diethyl hexyl phthalic acid
| Internal ID | 48af2040-b664-4b90-af80-44a946d82839 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids |
| IUPAC Name | 4,5-diethyl-3-hexylphthalic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H26O4/c1-4-7-8-9-10-14-13(6-3)12(5-2)11-15(17(19)20)16(14)18(21)22/h11H,4-10H2,1-3H3,(H,19,20)(H,21,22) |
| InChI Key | JPVGNDHUQBNGGT-UHFFFAOYSA-N |
| Popularity | 59 references in papers |
| Molecular Formula | C18H26O4 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.33 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| SCHEMBL21948 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9553 | 95.53% |
| Caco-2 | + | 0.8561 | 85.61% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8666 | 86.66% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.8788 | 87.88% |
| OATP1B3 inhibitior | + | 0.9312 | 93.12% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6963 | 69.63% |
| P-glycoprotein inhibitior | - | 0.8097 | 80.97% |
| P-glycoprotein substrate | - | 0.8377 | 83.77% |
| CYP3A4 substrate | - | 0.6427 | 64.27% |
| CYP2C9 substrate | - | 0.6120 | 61.20% |
| CYP2D6 substrate | - | 0.9057 | 90.57% |
| CYP3A4 inhibition | - | 0.8433 | 84.33% |
| CYP2C9 inhibition | - | 0.8401 | 84.01% |
| CYP2C19 inhibition | - | 0.8659 | 86.59% |
| CYP2D6 inhibition | - | 0.8787 | 87.87% |
| CYP1A2 inhibition | - | 0.7636 | 76.36% |
| CYP2C8 inhibition | - | 0.7300 | 73.00% |
| CYP inhibitory promiscuity | - | 0.8858 | 88.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7250 | 72.50% |
| Carcinogenicity (trinary) | Non-required | 0.6732 | 67.32% |
| Eye corrosion | - | 0.9616 | 96.16% |
| Eye irritation | + | 0.7151 | 71.51% |
| Skin irritation | - | 0.8361 | 83.61% |
| Skin corrosion | - | 0.9712 | 97.12% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5851 | 58.51% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6575 | 65.75% |
| skin sensitisation | - | 0.6502 | 65.02% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5860 | 58.60% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4599 | 45.99% |
| Acute Oral Toxicity (c) | III | 0.6191 | 61.91% |
| Estrogen receptor binding | - | 0.4777 | 47.77% |
| Androgen receptor binding | + | 0.7211 | 72.11% |
| Thyroid receptor binding | - | 0.6701 | 67.01% |
| Glucocorticoid receptor binding | + | 0.6602 | 66.02% |
| Aromatase binding | - | 0.7222 | 72.22% |
| PPAR gamma | + | 0.8285 | 82.85% |
| Honey bee toxicity | - | 0.9913 | 99.13% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5353 | 53.53% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 95.54% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.94% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.42% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.83% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.31% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.43% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.11% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.55% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.96% | 93.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.36% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.92% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.90% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.73% | 97.25% |
| CHEMBL5847 | P52895 | Aldo-keto reductase family 1 member C2 | 81.24% | 92.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.09% | 97.29% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.92% | 96.25% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.75% | 87.45% |
| PubChem | 22283791 |
| LOTUS | LTS0256168 |
| wikiData | Q105133336 |