Octane;phthalic acid
| Internal ID | a11415f1-f1a7-43ec-a0b2-dca5f29f279f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids |
| IUPAC Name | bis(octane);phthalic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H6O4.2C8H18/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-3-5-7-8-6-4-2/h1-4H,(H,9,10)(H,11,12);2*3-8H2,1-2H3 |
| InChI Key | UOMCCJKPTKZUNH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H42O4 |
| Molecular Weight | 394.60 g/mol |
| Exact Mass | 394.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 7.82 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9727 | 97.27% |
| Caco-2 | + | 0.9374 | 93.74% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8477 | 84.77% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.9324 | 93.24% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9444 | 94.44% |
| P-glycoprotein inhibitior | - | 0.9726 | 97.26% |
| P-glycoprotein substrate | - | 0.9454 | 94.54% |
| CYP3A4 substrate | - | 0.8355 | 83.55% |
| CYP2C9 substrate | - | 0.8036 | 80.36% |
| CYP2D6 substrate | - | 0.8859 | 88.59% |
| CYP3A4 inhibition | - | 0.8927 | 89.27% |
| CYP2C9 inhibition | - | 0.8702 | 87.02% |
| CYP2C19 inhibition | - | 0.8998 | 89.98% |
| CYP2D6 inhibition | - | 0.8901 | 89.01% |
| CYP1A2 inhibition | - | 0.8054 | 80.54% |
| CYP2C8 inhibition | - | 0.8324 | 83.24% |
| CYP inhibitory promiscuity | - | 0.9319 | 93.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6950 | 69.50% |
| Carcinogenicity (trinary) | Non-required | 0.6806 | 68.06% |
| Eye corrosion | - | 0.9601 | 96.01% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | - | 0.8274 | 82.74% |
| Skin corrosion | - | 0.9711 | 97.11% |
| Ames mutagenesis | - | 0.9800 | 98.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7978 | 79.78% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.7200 | 72.00% |
| skin sensitisation | - | 0.7096 | 70.96% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5048 | 50.48% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5343 | 53.43% |
| Acute Oral Toxicity (c) | III | 0.7531 | 75.31% |
| Estrogen receptor binding | - | 0.8411 | 84.11% |
| Androgen receptor binding | - | 0.4893 | 48.93% |
| Thyroid receptor binding | - | 0.6589 | 65.89% |
| Glucocorticoid receptor binding | - | 0.8275 | 82.75% |
| Aromatase binding | - | 0.8443 | 84.43% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9985 | 99.85% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5050 | 50.50% |
| 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 | 96.61% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.65% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.00% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.61% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.50% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.17% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.80% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.74% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.55% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.09% | 90.17% |
| CHEMBL2321614 | Q9NPC2 | Potassium channel subfamily K member 9 | 80.09% | 80.00% |
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