2-Isobutyl-5-phenyl-1H-pyrrole
| Internal ID | dfa2079a-7a4b-4a0a-bde7-5946c82c05b9 |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles |
| IUPAC Name | 2-(2-methylpropyl)-5-phenyl-1H-pyrrole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H17N/c1-11(2)10-13-8-9-14(15-13)12-6-4-3-5-7-12/h3-9,11,15H,10H2,1-2H3 |
| InChI Key | ILBLCHLOEDMTBN-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H17N |
| Molecular Weight | 199.29 g/mol |
| Exact Mass | 199.136099547 g/mol |
| Topological Polar Surface Area (TPSA) | 15.80 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 1309456-70-9 |
| SCHEMBL22734803 |
| MFCD24618138 |
| 2-(2-methylpropyl)-5-phenyl-1H-pyrrole |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9489 | 94.89% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.4340 | 43.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9308 | 93.08% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7415 | 74.15% |
| P-glycoprotein inhibitior | - | 0.9774 | 97.74% |
| P-glycoprotein substrate | - | 0.8504 | 85.04% |
| CYP3A4 substrate | - | 0.6954 | 69.54% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.6649 | 66.49% |
| CYP3A4 inhibition | - | 0.9485 | 94.85% |
| CYP2C9 inhibition | - | 0.6479 | 64.79% |
| CYP2C19 inhibition | + | 0.6079 | 60.79% |
| CYP2D6 inhibition | - | 0.5550 | 55.50% |
| CYP1A2 inhibition | + | 0.7484 | 74.84% |
| CYP2C8 inhibition | - | 0.8894 | 88.94% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.6010 | 60.10% |
| Eye corrosion | - | 0.9772 | 97.72% |
| Eye irritation | + | 0.7558 | 75.58% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.6909 | 69.09% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7565 | 75.65% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5695 | 56.95% |
| skin sensitisation | - | 0.6323 | 63.23% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6949 | 69.49% |
| Acute Oral Toxicity (c) | III | 0.4429 | 44.29% |
| Estrogen receptor binding | - | 0.6554 | 65.54% |
| Androgen receptor binding | - | 0.5811 | 58.11% |
| Thyroid receptor binding | - | 0.5611 | 56.11% |
| Glucocorticoid receptor binding | - | 0.8007 | 80.07% |
| Aromatase binding | + | 0.6155 | 61.55% |
| PPAR gamma | - | 0.6952 | 69.52% |
| Honey bee toxicity | - | 0.9464 | 94.64% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.7876 | 78.76% |
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 | 97.79% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.75% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.59% | 96.09% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.87% | 97.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.55% | 95.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.41% | 93.31% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.28% | 91.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.07% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.24% | 94.62% |
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 | 70680069 |
| LOTUS | LTS0038668 |
| wikiData | Q105115069 |