2-(3-Methylbutyliminomethyl)phenol
| Internal ID | 08fed2c0-4585-452f-976c-f50b03166883 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | 2-(3-methylbutyliminomethyl)phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H17NO/c1-10(2)7-8-13-9-11-5-3-4-6-12(11)14/h3-6,9-10,14H,7-8H2,1-2H3 |
| InChI Key | XOVCOZPZAACWRA-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H17NO |
| Molecular Weight | 191.27 g/mol |
| Exact Mass | 191.131014166 g/mol |
| Topological Polar Surface Area (TPSA) | 32.60 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.86 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 2-(3-methylbutyliminomethyl)phenol |
| CHEBI:220102 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.9714 | 97.14% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8868 | 88.68% |
| OATP2B1 inhibitior | - | 0.8641 | 86.41% |
| OATP1B1 inhibitior | + | 0.8950 | 89.50% |
| OATP1B3 inhibitior | + | 0.9516 | 95.16% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.9663 | 96.63% |
| P-glycoprotein inhibitior | - | 0.9715 | 97.15% |
| P-glycoprotein substrate | - | 0.8256 | 82.56% |
| CYP3A4 substrate | - | 0.6421 | 64.21% |
| CYP2C9 substrate | - | 0.5821 | 58.21% |
| CYP2D6 substrate | - | 0.7631 | 76.31% |
| CYP3A4 inhibition | - | 0.9155 | 91.55% |
| CYP2C9 inhibition | - | 0.8848 | 88.48% |
| CYP2C19 inhibition | - | 0.8964 | 89.64% |
| CYP2D6 inhibition | + | 0.5403 | 54.03% |
| CYP1A2 inhibition | + | 0.7819 | 78.19% |
| CYP2C8 inhibition | - | 0.9206 | 92.06% |
| CYP inhibitory promiscuity | - | 0.8901 | 89.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6910 | 69.10% |
| Carcinogenicity (trinary) | Non-required | 0.7426 | 74.26% |
| Eye corrosion | + | 0.5559 | 55.59% |
| Eye irritation | + | 0.9060 | 90.60% |
| Skin irritation | - | 0.5204 | 52.04% |
| Skin corrosion | + | 0.7325 | 73.25% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5578 | 55.78% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | + | 0.5561 | 55.61% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6002 | 60.02% |
| Acute Oral Toxicity (c) | III | 0.7495 | 74.95% |
| Estrogen receptor binding | - | 0.7828 | 78.28% |
| Androgen receptor binding | - | 0.7417 | 74.17% |
| Thyroid receptor binding | + | 0.5985 | 59.85% |
| Glucocorticoid receptor binding | - | 0.8027 | 80.27% |
| Aromatase binding | - | 0.5385 | 53.85% |
| PPAR gamma | - | 0.7375 | 73.75% |
| Honey bee toxicity | - | 0.9578 | 95.78% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8427 | 84.27% |
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 | 97.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.59% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.83% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.18% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.50% | 83.57% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.51% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.28% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.45% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.43% | 93.56% |
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 | 429328 |
| LOTUS | LTS0044110 |
| wikiData | Q105337951 |