o-Butyl-aniline
| Internal ID | c728f90f-0146-489b-bd05-e04ceeb75d68 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Aniline and substituted anilines |
| IUPAC Name | 2-butylaniline |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H15N/c1-2-3-6-9-7-4-5-8-10(9)11/h4-5,7-8H,2-3,6,11H2,1H3 |
| InChI Key | HDVUPIFFKAHPJY-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C10H15N |
| Molecular Weight | 149.23 g/mol |
| Exact Mass | 149.120449483 g/mol |
| Topological Polar Surface Area (TPSA) | 26.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.61 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 2696-85-7 |
| o-Butyl-aniline |
| EINECS 220-272-6 |
| DTXSID60181445 |
| RefChem:855213 |
| DTXCID70103936 |
| 220-272-6 |
| Benzenamine, 2-butyl- |
| 2-N-butylaniline |
| MFCD00130033 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.9793 | 97.93% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.6773 | 67.73% |
| OATP2B1 inhibitior | - | 0.8650 | 86.50% |
| OATP1B1 inhibitior | + | 0.9343 | 93.43% |
| OATP1B3 inhibitior | + | 0.9484 | 94.84% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9198 | 91.98% |
| P-glycoprotein inhibitior | - | 0.9885 | 98.85% |
| P-glycoprotein substrate | - | 0.5919 | 59.19% |
| CYP3A4 substrate | - | 0.7155 | 71.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.5530 | 55.30% |
| CYP3A4 inhibition | - | 0.8075 | 80.75% |
| CYP2C9 inhibition | - | 0.6458 | 64.58% |
| CYP2C19 inhibition | - | 0.5349 | 53.49% |
| CYP2D6 inhibition | - | 0.6211 | 62.11% |
| CYP1A2 inhibition | + | 0.8078 | 80.78% |
| CYP2C8 inhibition | - | 0.6951 | 69.51% |
| CYP inhibitory promiscuity | + | 0.6582 | 65.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.7040 | 70.40% |
| Eye corrosion | - | 0.6978 | 69.78% |
| Eye irritation | + | 0.9364 | 93.64% |
| Skin irritation | - | 0.7038 | 70.38% |
| Skin corrosion | - | 0.9217 | 92.17% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6510 | 65.10% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.6101 | 61.01% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5549 | 55.49% |
| Acute Oral Toxicity (c) | III | 0.5627 | 56.27% |
| Estrogen receptor binding | - | 0.8862 | 88.62% |
| Androgen receptor binding | - | 0.5238 | 52.38% |
| Thyroid receptor binding | - | 0.8233 | 82.33% |
| Glucocorticoid receptor binding | - | 0.8275 | 82.75% |
| Aromatase binding | - | 0.8519 | 85.19% |
| PPAR gamma | - | 0.8042 | 80.42% |
| Honey bee toxicity | - | 0.9806 | 98.06% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9751 | 97.51% |
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 | 93.44% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.57% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.52% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.31% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.80% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.83% | 95.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.77% | 93.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.94% | 90.17% |
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 | 75909 |
| LOTUS | LTS0249555 |
| wikiData | Q83052067 |