(E)-1-(furan-2-yl)-N-(2-methylbutyl)methanimine
| Internal ID | 42b1bf5c-0c2a-49ed-89aa-791a17383d39 |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | 1-(furan-2-yl)-N-(2-methylbutyl)methanimine |
| SMILES (Canonical) | CCC(C)CN=CC1=CC=CO1 |
| SMILES (Isomeric) | CCC(C)CN=CC1=CC=CO1 |
| InChI | InChI=1S/C10H15NO/c1-3-9(2)7-11-8-10-5-4-6-12-10/h4-6,8-9H,3,7H2,1-2H3 |
| InChI Key | HPILMLONEMFDOP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H15NO |
| Molecular Weight | 165.23 g/mol |
| Exact Mass | 165.115364102 g/mol |
| Topological Polar Surface Area (TPSA) | 25.50 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| (E)-1-(furan-2-yl)-N-(2-methylbutyl)methanimine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9857 | 98.57% |
| Caco-2 | + | 0.9505 | 95.05% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Lysosomes | 0.4535 | 45.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8850 | 88.50% |
| OATP1B3 inhibitior | + | 0.9499 | 94.99% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8804 | 88.04% |
| P-glycoprotein inhibitior | - | 0.9889 | 98.89% |
| P-glycoprotein substrate | - | 0.9218 | 92.18% |
| CYP3A4 substrate | - | 0.6711 | 67.11% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7565 | 75.65% |
| CYP3A4 inhibition | - | 0.9173 | 91.73% |
| CYP2C9 inhibition | - | 0.8703 | 87.03% |
| CYP2C19 inhibition | - | 0.6868 | 68.68% |
| CYP2D6 inhibition | - | 0.6521 | 65.21% |
| CYP1A2 inhibition | + | 0.6480 | 64.80% |
| CYP2C8 inhibition | - | 0.9144 | 91.44% |
| CYP inhibitory promiscuity | - | 0.5357 | 53.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.5269 | 52.69% |
| Eye corrosion | + | 0.4598 | 45.98% |
| Eye irritation | + | 0.8921 | 89.21% |
| Skin irritation | + | 0.5796 | 57.96% |
| Skin corrosion | + | 0.6337 | 63.37% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5435 | 54.35% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4627 | 46.27% |
| Acute Oral Toxicity (c) | II | 0.6144 | 61.44% |
| Estrogen receptor binding | - | 0.7871 | 78.71% |
| Androgen receptor binding | - | 0.8761 | 87.61% |
| Thyroid receptor binding | - | 0.7254 | 72.54% |
| Glucocorticoid receptor binding | - | 0.7924 | 79.24% |
| Aromatase binding | - | 0.7005 | 70.05% |
| PPAR gamma | - | 0.8548 | 85.48% |
| Honey bee toxicity | - | 0.9618 | 96.18% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.6241 | 62.41% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.48% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.52% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.43% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.64% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.52% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.36% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.71% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.76% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.72% | 86.33% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.48% | 83.57% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.14% | 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 | 146684647 |
| LOTUS | LTS0154974 |
| wikiData | Q105031716 |