3-hydroxy-2-N-iso-butyryl-anthranilamide
| Internal ID | efc05474-58c8-41c4-b305-afbfca205a6a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
| IUPAC Name | 3-hydroxy-2-(2-methylpropanoylamino)benzamide |
| SMILES (Canonical) | CC(C)C(=O)NC1=C(C=CC=C1O)C(=O)N |
| SMILES (Isomeric) | CC(C)C(=O)NC1=C(C=CC=C1O)C(=O)N |
| InChI | InChI=1S/C11H14N2O3/c1-6(2)11(16)13-9-7(10(12)15)4-3-5-8(9)14/h3-6,14H,1-2H3,(H2,12,15)(H,13,16) |
| InChI Key | QLFWPFJWFDNGQP-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H14N2O3 |
| Molecular Weight | 222.24 g/mol |
| Exact Mass | 222.10044231 g/mol |
| Topological Polar Surface Area (TPSA) | 92.40 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.09 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEBI:212664 |
| 3-hydroxy-2-(2-methylpropanoylamino)benzamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8785 | 87.85% |
| Caco-2 | + | 0.5776 | 57.76% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8882 | 88.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9785 | 97.85% |
| OATP1B3 inhibitior | + | 0.9486 | 94.86% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9570 | 95.70% |
| P-glycoprotein inhibitior | - | 0.9707 | 97.07% |
| P-glycoprotein substrate | - | 0.5676 | 56.76% |
| CYP3A4 substrate | - | 0.6378 | 63.78% |
| CYP2C9 substrate | - | 0.6023 | 60.23% |
| CYP2D6 substrate | - | 0.8748 | 87.48% |
| CYP3A4 inhibition | - | 0.8408 | 84.08% |
| CYP2C9 inhibition | - | 0.8613 | 86.13% |
| CYP2C19 inhibition | - | 0.9007 | 90.07% |
| CYP2D6 inhibition | - | 0.9738 | 97.38% |
| CYP1A2 inhibition | - | 0.5618 | 56.18% |
| CYP2C8 inhibition | - | 0.9388 | 93.88% |
| CYP inhibitory promiscuity | - | 0.9127 | 91.27% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7999 | 79.99% |
| Carcinogenicity (trinary) | Non-required | 0.7194 | 71.94% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | + | 0.5614 | 56.14% |
| Skin irritation | - | 0.8706 | 87.06% |
| Skin corrosion | - | 0.9670 | 96.70% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8747 | 87.47% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8058 | 80.58% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5258 | 52.58% |
| Acute Oral Toxicity (c) | III | 0.7290 | 72.90% |
| Estrogen receptor binding | + | 0.5493 | 54.93% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.6023 | 60.23% |
| Glucocorticoid receptor binding | - | 0.5102 | 51.02% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.6546 | 65.46% |
| Honey bee toxicity | - | 0.9754 | 97.54% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.8250 | 82.50% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.51% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.56% | 96.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 92.15% | 83.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.82% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.05% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.52% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.41% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.33% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.61% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.21% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.71% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.60% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.68% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.60% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 80.30% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53235690 |
| LOTUS | LTS0073593 |
| wikiData | Q77494707 |