p-O-(3,3-dimethylallyl)benzamide
| Internal ID | 272d15ec-9ece-4d76-baf0-9a8dfb01e885 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides |
| IUPAC Name | 4-(3-methylbut-2-enyl)benzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H15NO/c1-9(2)3-4-10-5-7-11(8-6-10)12(13)14/h3,5-8H,4H2,1-2H3,(H2,13,14) |
| InChI Key | IDGMRRCPOZWPRD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H15NO |
| Molecular Weight | 189.25 g/mol |
| Exact Mass | 189.115364102 g/mol |
| Topological Polar Surface Area (TPSA) | 43.10 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.29 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9249 | 92.49% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.5437 | 54.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9677 | 96.77% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.9018 | 90.18% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7137 | 71.37% |
| P-glycoprotein inhibitior | - | 0.9538 | 95.38% |
| P-glycoprotein substrate | - | 0.8348 | 83.48% |
| CYP3A4 substrate | - | 0.7265 | 72.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8483 | 84.83% |
| CYP3A4 inhibition | - | 0.8660 | 86.60% |
| CYP2C9 inhibition | - | 0.5188 | 51.88% |
| CYP2C19 inhibition | - | 0.7336 | 73.36% |
| CYP2D6 inhibition | - | 0.7742 | 77.42% |
| CYP1A2 inhibition | + | 0.5073 | 50.73% |
| CYP2C8 inhibition | - | 0.9213 | 92.13% |
| CYP inhibitory promiscuity | - | 0.6078 | 60.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5100 | 51.00% |
| Carcinogenicity (trinary) | Non-required | 0.5814 | 58.14% |
| Eye corrosion | - | 0.8355 | 83.55% |
| Eye irritation | + | 0.9074 | 90.74% |
| Skin irritation | - | 0.6782 | 67.82% |
| Skin corrosion | - | 0.8404 | 84.04% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6019 | 60.19% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6324 | 63.24% |
| skin sensitisation | - | 0.7355 | 73.55% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7486 | 74.86% |
| Acute Oral Toxicity (c) | III | 0.8417 | 84.17% |
| Estrogen receptor binding | - | 0.7368 | 73.68% |
| Androgen receptor binding | - | 0.7066 | 70.66% |
| Thyroid receptor binding | - | 0.7858 | 78.58% |
| Glucocorticoid receptor binding | - | 0.8075 | 80.75% |
| Aromatase binding | + | 0.7503 | 75.03% |
| PPAR gamma | - | 0.7924 | 79.24% |
| Honey bee toxicity | - | 0.9633 | 96.33% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8563 | 85.63% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.67% | 90.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 91.20% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.11% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.82% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.24% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.96% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.70% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.97% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.85% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.62% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.61% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.40% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14482285 |
| LOTUS | LTS0006560 |
| wikiData | Q105111347 |