5-(2-Chloroethyl)-2,2,4,6-tetramethyl-1,3-dihydroindene
| Internal ID | 1266d121-055d-4b5f-838e-f9a6ba83bf24 |
| Taxonomy | Benzenoids > Indanes |
| IUPAC Name | 5-(2-chloroethyl)-2,2,4,6-tetramethyl-1,3-dihydroindene |
| SMILES (Canonical) | CC1=CC2=C(CC(C2)(C)C)C(=C1CCCl)C |
| SMILES (Isomeric) | CC1=CC2=C(CC(C2)(C)C)C(=C1CCCl)C |
| InChI | InChI=1S/C15H21Cl/c1-10-7-12-8-15(3,4)9-14(12)11(2)13(10)5-6-16/h7H,5-6,8-9H2,1-4H3 |
| InChI Key | AOZZRIFMYYWXLE-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C15H21Cl |
| Molecular Weight | 236.78 g/mol |
| Exact Mass | 236.1331784 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.21 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| RefChem:915372 |
| SCHEMBL30173216 |
| SCHEMBL30173220 |
| 5-(2-chloroethyl)-2,2,4,6-tetramethyl-1,3-dihydroindene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.9746 | 97.46% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5951 | 59.51% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.9171 | 91.71% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.9204 | 92.04% |
| P-glycoprotein substrate | - | 0.7995 | 79.95% |
| CYP3A4 substrate | + | 0.5197 | 51.97% |
| CYP2C9 substrate | - | 0.8185 | 81.85% |
| CYP2D6 substrate | - | 0.6561 | 65.61% |
| CYP3A4 inhibition | - | 0.7085 | 70.85% |
| CYP2C9 inhibition | - | 0.8092 | 80.92% |
| CYP2C19 inhibition | - | 0.6067 | 60.67% |
| CYP2D6 inhibition | - | 0.8819 | 88.19% |
| CYP1A2 inhibition | - | 0.6076 | 60.76% |
| CYP2C8 inhibition | - | 0.8044 | 80.44% |
| CYP inhibitory promiscuity | - | 0.6776 | 67.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6500 | 65.00% |
| Carcinogenicity (trinary) | Non-required | 0.6045 | 60.45% |
| Eye corrosion | - | 0.8785 | 87.85% |
| Eye irritation | + | 0.8261 | 82.61% |
| Skin irritation | - | 0.6422 | 64.22% |
| Skin corrosion | - | 0.8982 | 89.82% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5432 | 54.32% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5178 | 51.78% |
| skin sensitisation | + | 0.7350 | 73.50% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5208 | 52.08% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5748 | 57.48% |
| Acute Oral Toxicity (c) | IV | 0.6034 | 60.34% |
| Estrogen receptor binding | - | 0.6429 | 64.29% |
| Androgen receptor binding | + | 0.5375 | 53.75% |
| Thyroid receptor binding | + | 0.5444 | 54.44% |
| Glucocorticoid receptor binding | - | 0.6097 | 60.97% |
| Aromatase binding | - | 0.7571 | 75.71% |
| PPAR gamma | + | 0.5370 | 53.70% |
| Honey bee toxicity | - | 0.9121 | 91.21% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 96.09% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.09% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.87% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.80% | 86.33% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.28% | 86.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.35% | 96.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.47% | 90.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.22% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.19% | 94.73% |
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 | 10776235 |
| LOTUS | LTS0169091 |
| wikiData | Q104916125 |