2-(2-methylpropyl)-5-propan-2-yl-1H-pyrrole
| Internal ID | 71c90d65-8bc9-4670-b2dd-dae1d0c7447b |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles |
| IUPAC Name | 2-(2-methylpropyl)-5-propan-2-yl-1H-pyrrole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H19N/c1-8(2)7-10-5-6-11(12-10)9(3)4/h5-6,8-9,12H,7H2,1-4H3 |
| InChI Key | DJDAALFLTDSBOV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H19N |
| Molecular Weight | 165.27 g/mol |
| Exact Mass | 165.151749610 g/mol |
| Topological Polar Surface Area (TPSA) | 15.80 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.34 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6857 | 68.57% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Lysosomes | 0.5917 | 59.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9169 | 91.69% |
| OATP1B3 inhibitior | + | 0.9514 | 95.14% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9160 | 91.60% |
| P-glycoprotein inhibitior | - | 0.9749 | 97.49% |
| P-glycoprotein substrate | - | 0.8291 | 82.91% |
| CYP3A4 substrate | - | 0.7457 | 74.57% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.6649 | 66.49% |
| CYP3A4 inhibition | - | 0.9502 | 95.02% |
| CYP2C9 inhibition | - | 0.7546 | 75.46% |
| CYP2C19 inhibition | - | 0.6324 | 63.24% |
| CYP2D6 inhibition | - | 0.5802 | 58.02% |
| CYP1A2 inhibition | - | 0.5455 | 54.55% |
| CYP2C8 inhibition | - | 0.9747 | 97.47% |
| CYP inhibitory promiscuity | - | 0.7469 | 74.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.4761 | 47.61% |
| Eye corrosion | - | 0.7301 | 73.01% |
| Eye irritation | + | 0.8969 | 89.69% |
| Skin irritation | + | 0.6386 | 63.86% |
| Skin corrosion | + | 0.6561 | 65.61% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5057 | 50.57% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5734 | 57.34% |
| skin sensitisation | - | 0.6225 | 62.25% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7686 | 76.86% |
| Acute Oral Toxicity (c) | II | 0.6282 | 62.82% |
| Estrogen receptor binding | - | 0.9468 | 94.68% |
| Androgen receptor binding | - | 0.7764 | 77.64% |
| Thyroid receptor binding | - | 0.7946 | 79.46% |
| Glucocorticoid receptor binding | - | 0.8583 | 85.83% |
| Aromatase binding | - | 0.8846 | 88.46% |
| PPAR gamma | - | 0.9177 | 91.77% |
| Honey bee toxicity | - | 0.9478 | 94.78% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.6190 | 61.90% |
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 | 95.06% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.41% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.79% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.40% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.30% | 90.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.64% | 97.23% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.92% | 96.61% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.46% | 93.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.00% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.86% | 98.59% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.64% | 83.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101126924 |
| LOTUS | LTS0120050 |
| wikiData | Q104981995 |