(E)-N-(2-methylbutyl)-1-phenylmethanimine
| Internal ID | 525ae077-8f23-4fdc-88ed-79940b969f7e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives |
| IUPAC Name | N-(2-methylbutyl)-1-phenylmethanimine |
| SMILES (Canonical) | CCC(C)CN=CC1=CC=CC=C1 |
| SMILES (Isomeric) | CCC(C)CN=CC1=CC=CC=C1 |
| InChI | InChI=1S/C12H17N/c1-3-11(2)9-13-10-12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3 |
| InChI Key | ARMYZUQBESKUNP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H17N |
| Molecular Weight | 175.27 g/mol |
| Exact Mass | 175.136099547 g/mol |
| Topological Polar Surface Area (TPSA) | 12.40 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.15 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | + | 0.9685 | 96.85% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.5802 | 58.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8537 | 85.37% |
| OATP1B3 inhibitior | + | 0.9500 | 95.00% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.7986 | 79.86% |
| P-glycoprotein inhibitior | - | 0.9856 | 98.56% |
| P-glycoprotein substrate | - | 0.9321 | 93.21% |
| CYP3A4 substrate | - | 0.7554 | 75.54% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.7165 | 71.65% |
| CYP3A4 inhibition | - | 0.8357 | 83.57% |
| CYP2C9 inhibition | - | 0.9267 | 92.67% |
| CYP2C19 inhibition | - | 0.8762 | 87.62% |
| CYP2D6 inhibition | + | 0.5932 | 59.32% |
| CYP1A2 inhibition | + | 0.6748 | 67.48% |
| CYP2C8 inhibition | - | 0.9270 | 92.70% |
| CYP inhibitory promiscuity | - | 0.7705 | 77.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5400 | 54.00% |
| Carcinogenicity (trinary) | Non-required | 0.6686 | 66.86% |
| Eye corrosion | + | 0.9391 | 93.91% |
| Eye irritation | + | 0.7871 | 78.71% |
| Skin irritation | + | 0.8304 | 83.04% |
| Skin corrosion | + | 0.8847 | 88.47% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4214 | 42.14% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6767 | 67.67% |
| skin sensitisation | + | 0.8439 | 84.39% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6840 | 68.40% |
| Acute Oral Toxicity (c) | II | 0.5291 | 52.91% |
| Estrogen receptor binding | - | 0.7855 | 78.55% |
| Androgen receptor binding | - | 0.6268 | 62.68% |
| Thyroid receptor binding | - | 0.6928 | 69.28% |
| Glucocorticoid receptor binding | - | 0.8544 | 85.44% |
| Aromatase binding | - | 0.6485 | 64.85% |
| PPAR gamma | - | 0.8830 | 88.30% |
| Honey bee toxicity | - | 0.9387 | 93.87% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9433 | 94.33% |
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 | 94.42% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.91% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.78% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.31% | 90.17% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.76% | 83.57% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.22% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.12% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.00% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.50% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.49% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 84.55% | 89.76% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.52% | 94.62% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.35% | 93.81% |
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| PubChem | 146684646 |
| LOTUS | LTS0039408 |
| wikiData | Q104917433 |