U-77864
| Internal ID | b14c5c3d-5921-4cac-b560-8b81432a44f4 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Toluenes |
| IUPAC Name | 3-hydroxy-3-(2-methylphenyl)propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H13NO2/c1-7-4-2-3-5-8(7)9(12)6-10(11)13/h2-5,9,12H,6H2,1H3,(H2,11,13) |
| InChI Key | LKTRKUPEDMMAQL-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H13NO2 |
| Molecular Weight | 179.22 g/mol |
| Exact Mass | 179.094628657 g/mol |
| Topological Polar Surface Area (TPSA) | 63.30 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.90 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 146669-24-1 |
| U-77864 |
| U 77864 |
| (+-)-beta-Hydroxy-2-methylbenzenepropanamide |
| 3-Hydroxy-3-(2'-methylphenyl)propane-1-carboxamide |
| Benzenepropanamide, beta-hydroxy-2-methyl-, (+-)- |
| DTXSID40932876 |
| 3-Hydroxy-3-(2-methylphenyl)propanimidic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | + | 0.8939 | 89.39% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6951 | 69.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9704 | 97.04% |
| OATP1B3 inhibitior | + | 0.9499 | 94.99% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8845 | 88.45% |
| P-glycoprotein inhibitior | - | 0.9867 | 98.67% |
| P-glycoprotein substrate | - | 0.8976 | 89.76% |
| CYP3A4 substrate | - | 0.6131 | 61.31% |
| CYP2C9 substrate | - | 0.6147 | 61.47% |
| CYP2D6 substrate | - | 0.7861 | 78.61% |
| CYP3A4 inhibition | - | 0.9404 | 94.04% |
| CYP2C9 inhibition | - | 0.8747 | 87.47% |
| CYP2C19 inhibition | - | 0.8575 | 85.75% |
| CYP2D6 inhibition | - | 0.9152 | 91.52% |
| CYP1A2 inhibition | - | 0.7555 | 75.55% |
| CYP2C8 inhibition | - | 0.9407 | 94.07% |
| CYP inhibitory promiscuity | - | 0.8387 | 83.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6811 | 68.11% |
| Carcinogenicity (trinary) | Non-required | 0.7149 | 71.49% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.7435 | 74.35% |
| Skin irritation | - | 0.8304 | 83.04% |
| Skin corrosion | - | 0.9679 | 96.79% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6618 | 66.18% |
| Micronuclear | + | 0.6385 | 63.85% |
| Hepatotoxicity | + | 0.5534 | 55.34% |
| skin sensitisation | - | 0.8142 | 81.42% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7933 | 79.33% |
| Acute Oral Toxicity (c) | III | 0.7271 | 72.71% |
| Estrogen receptor binding | - | 0.8916 | 89.16% |
| Androgen receptor binding | - | 0.8551 | 85.51% |
| Thyroid receptor binding | - | 0.8477 | 84.77% |
| Glucocorticoid receptor binding | - | 0.7040 | 70.40% |
| Aromatase binding | - | 0.7090 | 70.90% |
| PPAR gamma | - | 0.7111 | 71.11% |
| Honey bee toxicity | - | 0.9577 | 95.77% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.9266 | 92.66% |
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 | 94.46% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.38% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.37% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.18% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.79% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.64% | 93.65% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.73% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.06% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 3035779 |
| LOTUS | LTS0051150 |
| wikiData | Q77495060 |