3-(3,5-Ditert-Butyl-4-Fluorophenyl)Propanoic Acid
| Internal ID | 9ca8a6bb-4fb7-49d9-acc5-c80a4fad85a4 |
| Taxonomy | Phenylpropanoids and polyketides > Phenylpropanoic acids |
| IUPAC Name | 3-(3,5-ditert-butyl-4-fluorophenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H25FO2/c1-16(2,3)12-9-11(7-8-14(19)20)10-13(15(12)18)17(4,5)6/h9-10H,7-8H2,1-6H3,(H,19,20) |
| InChI Key | XAOZUAPXTWNERM-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C17H25FO2 |
| Molecular Weight | 280.40 g/mol |
| Exact Mass | 280.18385820 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.44 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.7067 | 70.67% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.9067 | 90.67% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.9184 | 91.84% |
| OATP1B3 inhibitior | + | 0.9522 | 95.22% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6872 | 68.72% |
| P-glycoprotein inhibitior | - | 0.9102 | 91.02% |
| P-glycoprotein substrate | - | 0.8840 | 88.40% |
| CYP3A4 substrate | - | 0.6459 | 64.59% |
| CYP2C9 substrate | + | 0.5782 | 57.82% |
| CYP2D6 substrate | - | 0.8709 | 87.09% |
| CYP3A4 inhibition | - | 0.9172 | 91.72% |
| CYP2C9 inhibition | - | 0.6724 | 67.24% |
| CYP2C19 inhibition | - | 0.8798 | 87.98% |
| CYP2D6 inhibition | - | 0.8901 | 89.01% |
| CYP1A2 inhibition | - | 0.8274 | 82.74% |
| CYP2C8 inhibition | - | 0.7674 | 76.74% |
| CYP inhibitory promiscuity | - | 0.9278 | 92.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6406 | 64.06% |
| Carcinogenicity (trinary) | Non-required | 0.6386 | 63.86% |
| Eye corrosion | - | 0.9501 | 95.01% |
| Eye irritation | + | 0.9379 | 93.79% |
| Skin irritation | - | 0.5311 | 53.11% |
| Skin corrosion | - | 0.9290 | 92.90% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5381 | 53.81% |
| Micronuclear | - | 0.8026 | 80.26% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.6044 | 60.44% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6641 | 66.41% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8780 | 87.80% |
| Acute Oral Toxicity (c) | III | 0.7576 | 75.76% |
| Estrogen receptor binding | - | 0.5876 | 58.76% |
| Androgen receptor binding | - | 0.7141 | 71.41% |
| Thyroid receptor binding | + | 0.6215 | 62.15% |
| Glucocorticoid receptor binding | + | 0.6461 | 64.61% |
| Aromatase binding | - | 0.5201 | 52.01% |
| PPAR gamma | - | 0.5639 | 56.39% |
| Honey bee toxicity | - | 0.9790 | 97.90% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9491 | 94.91% |
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 | 97.50% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.90% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.07% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.56% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.73% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.50% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.46% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.53% | 91.11% |
| CHEMBL2216739 | Q92523 | Carnitine O-palmitoyltransferase 1, muscle isoform | 82.07% | 88.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 73891091 |
| LOTUS | LTS0092075 |
| wikiData | Q105324039 |