1-Propanamine, 2-methyl-N-(phenylmethylene)-
| Internal ID | dc1b8614-084a-418b-b0c7-7b0d68edc201 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives |
| IUPAC Name | N-(2-methylpropyl)-1-phenylmethanimine |
| SMILES (Canonical) | CC(C)CN=CC1=CC=CC=C1 |
| SMILES (Isomeric) | CC(C)CN=CC1=CC=CC=C1 |
| InChI | InChI=1S/C11H15N/c1-10(2)8-12-9-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3 |
| InChI Key | ZZFNBVPVZOECOF-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C11H15N |
| Molecular Weight | 161.24 g/mol |
| Exact Mass | 161.120449483 g/mol |
| Topological Polar Surface Area (TPSA) | 12.40 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.76 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| N-(2-methylpropyl)-1-phenylmethanimine |
| 6852-57-9 |
| (E)-N-isobutyl-1-phenylmethanimine |
| Benzalisobutylamin |
| N-isobutyl-1-phenylmethanimine |
| SCHEMBL7936118 |
| SCHEMBL8415809 |
| SCHEMBL8415811 |
| DTXSID20473035 |
| CHEBI:220076 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9815 | 98.15% |
| Caco-2 | + | 0.9473 | 94.73% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5064 | 50.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8951 | 89.51% |
| OATP1B3 inhibitior | + | 0.9528 | 95.28% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.8501 | 85.01% |
| P-glycoprotein inhibitior | - | 0.9823 | 98.23% |
| P-glycoprotein substrate | - | 0.9384 | 93.84% |
| CYP3A4 substrate | - | 0.7786 | 77.86% |
| CYP2C9 substrate | - | 0.5788 | 57.88% |
| CYP2D6 substrate | - | 0.7609 | 76.09% |
| CYP3A4 inhibition | - | 0.8236 | 82.36% |
| CYP2C9 inhibition | - | 0.9482 | 94.82% |
| CYP2C19 inhibition | - | 0.9154 | 91.54% |
| CYP2D6 inhibition | + | 0.5265 | 52.65% |
| CYP1A2 inhibition | - | 0.5108 | 51.08% |
| CYP2C8 inhibition | - | 0.9320 | 93.20% |
| CYP inhibitory promiscuity | - | 0.8455 | 84.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5100 | 51.00% |
| Carcinogenicity (trinary) | Non-required | 0.6200 | 62.00% |
| Eye corrosion | + | 0.9789 | 97.89% |
| Eye irritation | + | 0.9587 | 95.87% |
| Skin irritation | + | 0.8550 | 85.50% |
| Skin corrosion | + | 0.9620 | 96.20% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5265 | 52.65% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6517 | 65.17% |
| skin sensitisation | + | 0.8314 | 83.14% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6891 | 68.91% |
| Acute Oral Toxicity (c) | III | 0.6052 | 60.52% |
| Estrogen receptor binding | - | 0.8385 | 83.85% |
| Androgen receptor binding | - | 0.7555 | 75.55% |
| Thyroid receptor binding | - | 0.8296 | 82.96% |
| Glucocorticoid receptor binding | - | 0.8795 | 87.95% |
| Aromatase binding | - | 0.6884 | 68.84% |
| PPAR gamma | - | 0.9280 | 92.80% |
| Honey bee toxicity | - | 0.9313 | 93.13% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8828 | 88.28% |
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 | 93.52% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.36% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.89% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.04% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.95% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.54% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.49% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.33% | 94.62% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.05% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.30% | 90.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.86% | 94.08% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.90% | 83.57% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.15% | 93.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11805067 |
| LOTUS | LTS0139792 |
| wikiData | Q105386766 |