3-Methyl-4-phenylpyrrole
| Internal ID | caf35426-26e5-4eb9-8ef3-a34be26c0687 |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles |
| IUPAC Name | 3-methyl-4-phenyl-1H-pyrrole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H11N/c1-9-7-12-8-11(9)10-5-3-2-4-6-10/h2-8,12H,1H3 |
| InChI Key | WGLKMXOTGOECNA-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C11H11N |
| Molecular Weight | 157.21 g/mol |
| Exact Mass | 157.089149355 g/mol |
| Topological Polar Surface Area (TPSA) | 15.80 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 3-methyl-4-phenylpyr-role |
| SCHEMBL7071810 |
| WGLKMXOTGOECNA-UHFFFAOYSA-N |
| 157 Pyrrole 3-methyl-4-phenyl- |
| AKOS006373232 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.8007 | 80.07% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7068 | 70.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9675 | 96.75% |
| OATP1B3 inhibitior | + | 0.9580 | 95.80% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6480 | 64.80% |
| P-glycoprotein inhibitior | - | 0.9871 | 98.71% |
| P-glycoprotein substrate | - | 0.9582 | 95.82% |
| CYP3A4 substrate | - | 0.7037 | 70.37% |
| CYP2C9 substrate | - | 0.8110 | 81.10% |
| CYP2D6 substrate | - | 0.7353 | 73.53% |
| CYP3A4 inhibition | - | 0.7366 | 73.66% |
| CYP2C9 inhibition | + | 0.6575 | 65.75% |
| CYP2C19 inhibition | + | 0.8553 | 85.53% |
| CYP2D6 inhibition | - | 0.7447 | 74.47% |
| CYP1A2 inhibition | + | 0.8878 | 88.78% |
| CYP2C8 inhibition | - | 0.8946 | 89.46% |
| CYP inhibitory promiscuity | + | 0.8702 | 87.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.4875 | 48.75% |
| Eye corrosion | - | 0.8917 | 89.17% |
| Eye irritation | + | 0.9849 | 98.49% |
| Skin irritation | + | 0.6814 | 68.14% |
| Skin corrosion | - | 0.9188 | 91.88% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5633 | 56.33% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.5427 | 54.27% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5739 | 57.39% |
| Acute Oral Toxicity (c) | III | 0.6775 | 67.75% |
| Estrogen receptor binding | - | 0.7172 | 71.72% |
| Androgen receptor binding | - | 0.7656 | 76.56% |
| Thyroid receptor binding | - | 0.7594 | 75.94% |
| Glucocorticoid receptor binding | - | 0.8330 | 83.30% |
| Aromatase binding | - | 0.6505 | 65.05% |
| PPAR gamma | - | 0.7981 | 79.81% |
| Honey bee toxicity | - | 0.9876 | 98.76% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8409 | 84.09% |
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 | 94.87% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.99% | 95.56% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 87.18% | 96.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.55% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.43% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.99% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.89% | 96.09% |
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 | 15164561 |
| LOTUS | LTS0105669 |
| wikiData | Q105304607 |