2-Hydroxy-4-methoxy-3-(methylamino)benzamide
| Internal ID | af9064be-8239-4f87-81d4-9c1d541d0065 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Aminosalicylic acids and derivatives |
| IUPAC Name | 2-hydroxy-4-methoxy-3-(methylamino)benzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H12N2O3/c1-11-7-6(14-2)4-3-5(8(7)12)9(10)13/h3-4,11-12H,1-2H3,(H2,10,13) |
| InChI Key | FRESVRQONWYDRN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H12N2O3 |
| Molecular Weight | 196.20 g/mol |
| Exact Mass | 196.08479225 g/mol |
| Topological Polar Surface Area (TPSA) | 84.60 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.54 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8915 | 89.15% |
| Caco-2 | + | 0.8185 | 81.85% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8389 | 83.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9623 | 96.23% |
| OATP1B3 inhibitior | + | 0.9604 | 96.04% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9674 | 96.74% |
| P-glycoprotein inhibitior | - | 0.9576 | 95.76% |
| P-glycoprotein substrate | - | 0.6898 | 68.98% |
| CYP3A4 substrate | - | 0.5837 | 58.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7973 | 79.73% |
| CYP3A4 inhibition | - | 0.8342 | 83.42% |
| CYP2C9 inhibition | - | 0.9192 | 91.92% |
| CYP2C19 inhibition | - | 0.8673 | 86.73% |
| CYP2D6 inhibition | - | 0.9457 | 94.57% |
| CYP1A2 inhibition | - | 0.5348 | 53.48% |
| CYP2C8 inhibition | - | 0.7373 | 73.73% |
| CYP inhibitory promiscuity | - | 0.8809 | 88.09% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7796 | 77.96% |
| Carcinogenicity (trinary) | Non-required | 0.6760 | 67.60% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | + | 0.7688 | 76.88% |
| Skin irritation | - | 0.8926 | 89.26% |
| Skin corrosion | - | 0.9744 | 97.44% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7125 | 71.25% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5172 | 51.72% |
| skin sensitisation | - | 0.8681 | 86.81% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7489 | 74.89% |
| Acute Oral Toxicity (c) | III | 0.7905 | 79.05% |
| Estrogen receptor binding | + | 0.6462 | 64.62% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5357 | 53.57% |
| Glucocorticoid receptor binding | - | 0.7004 | 70.04% |
| Aromatase binding | + | 0.5739 | 57.39% |
| PPAR gamma | - | 0.5673 | 56.73% |
| Honey bee toxicity | - | 0.9205 | 92.05% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6949 | 69.49% |
| Fish aquatic toxicity | - | 0.5368 | 53.68% |
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 | 96.81% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.25% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.24% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.65% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.50% | 95.56% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 85.34% | 94.05% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.59% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.14% | 99.17% |
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 | 162820823 |
| LOTUS | LTS0175096 |
| wikiData | Q105000140 |