N-(Furan-2-ylmethylene)-3-methylbutylamine
| Internal ID | c59d6a10-f3de-4ad0-910b-4fd06f03b599 |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | 1-(furan-2-yl)-N-(3-methylbutyl)methanimine |
| SMILES (Canonical) | CC(C)CCN=CC1=CC=CO1 |
| SMILES (Isomeric) | CC(C)CCN=CC1=CC=CO1 |
| InChI | InChI=1S/C10H15NO/c1-9(2)5-6-11-8-10-4-3-7-12-10/h3-4,7-9H,5-6H2,1-2H3 |
| InChI Key | TWRSDQOEZIGDMD-UHFFFAOYSA-N |
| Popularity | 0 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 |
| N-(Furan-2-ylmethylene)-3-methylbutylamine |
| EINECS 257-640-0 |
| N-(2-Furanylmethylene)-3-methyl-1-butanamine |
| TWRSDQOEZIGDMD-DHZHZOJOSA-N |
| DTXSID001255931 |
| (E)-1-(furan-2-yl)-N-isopentylmethanimine |
| 1-Butanamine, N-(2-furanylmethylene)-3-methyl- |
| N-[(E)-2-Furylmethylidene]-3-methyl-1-butanamine # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9851 | 98.51% |
| Caco-2 | + | 0.9322 | 93.22% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4558 | 45.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9181 | 91.81% |
| OATP1B3 inhibitior | + | 0.9500 | 95.00% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9624 | 96.24% |
| P-glycoprotein inhibitior | - | 0.9846 | 98.46% |
| P-glycoprotein substrate | - | 0.8701 | 87.01% |
| CYP3A4 substrate | - | 0.6357 | 63.57% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7565 | 75.65% |
| CYP3A4 inhibition | - | 0.9654 | 96.54% |
| CYP2C9 inhibition | - | 0.8893 | 88.93% |
| CYP2C19 inhibition | - | 0.7100 | 71.00% |
| CYP2D6 inhibition | - | 0.6413 | 64.13% |
| CYP1A2 inhibition | + | 0.5347 | 53.47% |
| CYP2C8 inhibition | - | 0.9307 | 93.07% |
| CYP inhibitory promiscuity | - | 0.7947 | 79.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6304 | 63.04% |
| Eye corrosion | - | 0.5946 | 59.46% |
| Eye irritation | + | 0.9069 | 90.69% |
| Skin irritation | + | 0.5742 | 57.42% |
| Skin corrosion | + | 0.7788 | 77.88% |
| Ames mutagenesis | - | 0.5054 | 50.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5256 | 52.56% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.5889 | 58.89% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5700 | 57.00% |
| Acute Oral Toxicity (c) | III | 0.4743 | 47.43% |
| Estrogen receptor binding | - | 0.8434 | 84.34% |
| Androgen receptor binding | - | 0.8964 | 89.64% |
| Thyroid receptor binding | - | 0.6664 | 66.64% |
| Glucocorticoid receptor binding | - | 0.8124 | 81.24% |
| Aromatase binding | - | 0.7047 | 70.47% |
| PPAR gamma | - | 0.7749 | 77.49% |
| Honey bee toxicity | - | 0.9606 | 96.06% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.7958 | 79.58% |
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 | 93.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.73% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.65% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.38% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.10% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.96% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.27% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.19% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.05% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.89% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 103583 |
| LOTUS | LTS0252550 |
| wikiData | Q105266047 |