Phthalic acid, 2-methylbutyl propyl ester
| Internal ID | fb2c97f6-f32c-4b19-b7f0-0ece539175ac |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | 2-O-(2-methylbutyl) 1-O-propyl benzene-1,2-dicarboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22O4/c1-4-10-19-15(17)13-8-6-7-9-14(13)16(18)20-11-12(3)5-2/h6-9,12H,4-5,10-11H2,1-3H3 |
| InChI Key | JAVHHOWZJLFVFA-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C16H22O4 |
| Molecular Weight | 278.34 g/mol |
| Exact Mass | 278.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| JAVHHOWZJLFVFA-UHFFFAOYSA-N |
| Phthalic acid, 2-methylbutyl propyl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | + | 0.8510 | 85.10% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8721 | 87.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9381 | 93.81% |
| OATP1B3 inhibitior | + | 0.9507 | 95.07% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.4781 | 47.81% |
| P-glycoprotein inhibitior | - | 0.7477 | 74.77% |
| P-glycoprotein substrate | - | 0.8812 | 88.12% |
| CYP3A4 substrate | - | 0.6256 | 62.56% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8221 | 82.21% |
| CYP3A4 inhibition | - | 0.8753 | 87.53% |
| CYP2C9 inhibition | - | 0.6787 | 67.87% |
| CYP2C19 inhibition | - | 0.5671 | 56.71% |
| CYP2D6 inhibition | - | 0.9001 | 90.01% |
| CYP1A2 inhibition | + | 0.5938 | 59.38% |
| CYP2C8 inhibition | - | 0.8439 | 84.39% |
| CYP inhibitory promiscuity | - | 0.6915 | 69.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5923 | 59.23% |
| Carcinogenicity (trinary) | Warning | 0.5591 | 55.91% |
| Eye corrosion | - | 0.9100 | 91.00% |
| Eye irritation | + | 0.6911 | 69.11% |
| Skin irritation | - | 0.8910 | 89.10% |
| Skin corrosion | - | 0.9739 | 97.39% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6480 | 64.80% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.6318 | 63.18% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8484 | 84.84% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.5576 | 55.76% |
| Acute Oral Toxicity (c) | IV | 0.6615 | 66.15% |
| Estrogen receptor binding | - | 0.5673 | 56.73% |
| Androgen receptor binding | + | 0.6725 | 67.25% |
| Thyroid receptor binding | - | 0.6022 | 60.22% |
| Glucocorticoid receptor binding | - | 0.7006 | 70.06% |
| Aromatase binding | - | 0.4874 | 48.74% |
| PPAR gamma | + | 0.5942 | 59.42% |
| Honey bee toxicity | - | 0.9432 | 94.32% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9911 | 99.11% |
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 | 97.55% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.94% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.70% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.78% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.21% | 94.73% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.50% | 87.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.32% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.12% | 86.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.86% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.66% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 91720277 |
| LOTUS | LTS0150931 |
| wikiData | Q105124090 |