3-methyl-5-penta-1,3-dienyl-3,4-dihydro-2H-pyrrole
| Internal ID | 6be32d93-5665-4484-922d-e6c938ece373 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolines |
| IUPAC Name | 3-methyl-5-penta-1,3-dienyl-3,4-dihydro-2H-pyrrole |
| SMILES (Canonical) | CC=CC=CC1=NCC(C1)C |
| SMILES (Isomeric) | CC=CC=CC1=NCC(C1)C |
| InChI | InChI=1S/C10H15N/c1-3-4-5-6-10-7-9(2)8-11-10/h3-6,9H,7-8H2,1-2H3 |
| InChI Key | XBXQLPOQBBRAHQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H15N |
| Molecular Weight | 149.23 g/mol |
| Exact Mass | 149.120449483 g/mol |
| Topological Polar Surface Area (TPSA) | 12.40 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.60 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | + | 0.9465 | 94.65% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4738 | 47.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9307 | 93.07% |
| OATP1B3 inhibitior | + | 0.9516 | 95.16% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8988 | 89.88% |
| P-glycoprotein inhibitior | - | 0.9930 | 99.30% |
| P-glycoprotein substrate | - | 0.8745 | 87.45% |
| CYP3A4 substrate | - | 0.6365 | 63.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8622 | 86.22% |
| CYP3A4 inhibition | - | 0.9693 | 96.93% |
| CYP2C9 inhibition | - | 0.8858 | 88.58% |
| CYP2C19 inhibition | - | 0.7977 | 79.77% |
| CYP2D6 inhibition | - | 0.7552 | 75.52% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.9209 | 92.09% |
| CYP inhibitory promiscuity | - | 0.8774 | 87.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.4907 | 49.07% |
| Eye corrosion | + | 0.8201 | 82.01% |
| Eye irritation | + | 0.8696 | 86.96% |
| Skin irritation | + | 0.6579 | 65.79% |
| Skin corrosion | + | 0.8704 | 87.04% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5837 | 58.37% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.6488 | 64.88% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4881 | 48.81% |
| Acute Oral Toxicity (c) | III | 0.4655 | 46.55% |
| Estrogen receptor binding | - | 0.9619 | 96.19% |
| Androgen receptor binding | - | 0.7924 | 79.24% |
| Thyroid receptor binding | - | 0.8311 | 83.11% |
| Glucocorticoid receptor binding | - | 0.7643 | 76.43% |
| Aromatase binding | - | 0.8181 | 81.81% |
| PPAR gamma | - | 0.8519 | 85.19% |
| Honey bee toxicity | - | 0.9165 | 91.65% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.3885 | 38.85% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.57% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.29% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162856209 |
| LOTUS | LTS0151191 |
| wikiData | Q104200830 |