4-Chloro-2-hepta-1,3,5-triynyl-1-methoxybenzene
| Internal ID | 5eb20da9-50cc-4e8d-a694-cebbbff7effb |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 4-chloro-2-hepta-1,3,5-triynyl-1-methoxybenzene |
| SMILES (Canonical) | CC#CC#CC#CC1=C(C=CC(=C1)Cl)OC |
| SMILES (Isomeric) | CC#CC#CC#CC1=C(C=CC(=C1)Cl)OC |
| InChI | InChI=1S/C14H9ClO/c1-3-4-5-6-7-8-12-11-13(15)9-10-14(12)16-2/h9-11H,1-2H3 |
| InChI Key | RRAILGVSQOBWBZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H9ClO |
| Molecular Weight | 228.67 g/mol |
| Exact Mass | 228.0341926 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 2.73 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.7264 | 72.64% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8334 | 83.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9252 | 92.52% |
| OATP1B3 inhibitior | + | 0.9700 | 97.00% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7952 | 79.52% |
| P-glycoprotein inhibitior | - | 0.9329 | 93.29% |
| P-glycoprotein substrate | - | 0.9095 | 90.95% |
| CYP3A4 substrate | + | 0.5300 | 53.00% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | - | 0.7052 | 70.52% |
| CYP3A4 inhibition | - | 0.8038 | 80.38% |
| CYP2C9 inhibition | - | 0.7968 | 79.68% |
| CYP2C19 inhibition | + | 0.7607 | 76.07% |
| CYP2D6 inhibition | - | 0.9174 | 91.74% |
| CYP1A2 inhibition | + | 0.8672 | 86.72% |
| CYP2C8 inhibition | + | 0.5899 | 58.99% |
| CYP inhibitory promiscuity | + | 0.6068 | 60.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5507 | 55.07% |
| Carcinogenicity (trinary) | Non-required | 0.4922 | 49.22% |
| Eye corrosion | + | 0.7485 | 74.85% |
| Eye irritation | - | 0.5606 | 56.06% |
| Skin irritation | + | 0.5830 | 58.30% |
| Skin corrosion | + | 0.7950 | 79.50% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6149 | 61.49% |
| Micronuclear | - | 0.8740 | 87.40% |
| Hepatotoxicity | + | 0.6034 | 60.34% |
| skin sensitisation | + | 0.6977 | 69.77% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7014 | 70.14% |
| Acute Oral Toxicity (c) | IV | 0.4809 | 48.09% |
| Estrogen receptor binding | + | 0.5388 | 53.88% |
| Androgen receptor binding | + | 0.5647 | 56.47% |
| Thyroid receptor binding | - | 0.5267 | 52.67% |
| Glucocorticoid receptor binding | - | 0.5288 | 52.88% |
| Aromatase binding | + | 0.7144 | 71.44% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8695 | 86.95% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9636 | 96.36% |
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 |
|---|---|---|---|---|
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.65% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.62% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.30% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.22% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.20% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.15% | 89.62% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.83% | 90.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.78% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.36% | 94.73% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 83.13% | 96.42% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.02% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.28% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23260701 |
| LOTUS | LTS0116450 |
| wikiData | Q105243899 |