(E)-2-((isobutylimino)methyl)phenol
| Internal ID | 834d101a-63a1-4d02-bccf-500362d83cf4 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | 2-(2-methylpropyliminomethyl)phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H15NO/c1-9(2)7-12-8-10-5-3-4-6-11(10)13/h3-6,8-9,13H,7H2,1-2H3 |
| InChI Key | CKIARBBSWICEEJ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H15NO |
| Molecular Weight | 177.24 g/mol |
| Exact Mass | 177.115364102 g/mol |
| Topological Polar Surface Area (TPSA) | 32.60 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.47 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 2528-33-8 |
| SCHEMBL7101276 |
| SCHEMBL16317121 |
| DTXSID00573289 |
| 6-{[(2-Methylpropyl)amino]methylidene}cyclohexa-2,4-dien-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9865 | 98.65% |
| Caco-2 | + | 0.9534 | 95.34% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.9097 | 90.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8871 | 88.71% |
| OATP1B3 inhibitior | + | 0.9575 | 95.75% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8879 | 88.79% |
| P-glycoprotein inhibitior | - | 0.9770 | 97.70% |
| P-glycoprotein substrate | - | 0.9154 | 91.54% |
| CYP3A4 substrate | - | 0.7080 | 70.80% |
| CYP2C9 substrate | + | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.7968 | 79.68% |
| CYP3A4 inhibition | - | 0.8324 | 83.24% |
| CYP2C9 inhibition | - | 0.9265 | 92.65% |
| CYP2C19 inhibition | - | 0.9235 | 92.35% |
| CYP2D6 inhibition | + | 0.5838 | 58.38% |
| CYP1A2 inhibition | + | 0.7563 | 75.63% |
| CYP2C8 inhibition | - | 0.9080 | 90.80% |
| CYP inhibitory promiscuity | - | 0.8190 | 81.90% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6618 | 66.18% |
| Carcinogenicity (trinary) | Non-required | 0.6900 | 69.00% |
| Eye corrosion | + | 0.8820 | 88.20% |
| Eye irritation | + | 0.9689 | 96.89% |
| Skin irritation | - | 0.5592 | 55.92% |
| Skin corrosion | + | 0.7785 | 77.85% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6463 | 64.63% |
| Micronuclear | - | 0.8441 | 84.41% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | + | 0.7226 | 72.26% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7032 | 70.32% |
| Acute Oral Toxicity (c) | III | 0.5565 | 55.65% |
| Estrogen receptor binding | - | 0.7819 | 78.19% |
| Androgen receptor binding | - | 0.8151 | 81.51% |
| Thyroid receptor binding | - | 0.7184 | 71.84% |
| Glucocorticoid receptor binding | - | 0.8694 | 86.94% |
| Aromatase binding | - | 0.5278 | 52.78% |
| PPAR gamma | - | 0.8870 | 88.70% |
| Honey bee toxicity | - | 0.9575 | 95.75% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8650 | 86.50% |
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 | 97.77% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.40% | 98.95% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 94.33% | 83.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.64% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.89% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.00% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.12% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 136161851 |
| LOTUS | LTS0098249 |
| wikiData | Q105229338 |