[5-(2-Chloroethyl)-2,2,6-trimethyl-1,3-dihydroinden-4-yl]methanol
| Internal ID | f7ac2e37-9ba5-453c-b679-abe838f2736b |
| Taxonomy | Benzenoids > Indanes |
| IUPAC Name | [5-(2-chloroethyl)-2,2,6-trimethyl-1,3-dihydroinden-4-yl]methanol |
| SMILES (Canonical) | CC1=CC2=C(CC(C2)(C)C)C(=C1CCCl)CO |
| SMILES (Isomeric) | CC1=CC2=C(CC(C2)(C)C)C(=C1CCCl)CO |
| InChI | InChI=1S/C15H21ClO/c1-10-6-11-7-15(2,3)8-13(11)14(9-17)12(10)4-5-16/h6,17H,4-5,7-9H2,1-3H3 |
| InChI Key | YRVKHQPHSAAEOU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H21ClO |
| Molecular Weight | 252.78 g/mol |
| Exact Mass | 252.1280930 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [5-(2-Chloroethyl)-2,2,6-trimethyl-1,3-dihydroinden-4-yl]methanol](https://plantaedb.com/storage/docs/compounds/2023/11/5-2-chloroethyl-226-trimethyl-13-dihydroinden-4-ylmethanol.jpg "2D Structure of [5-(2-Chloroethyl)-2,2,6-trimethyl-1,3-dihydroinden-4-yl]methanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.9613 | 96.13% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.6728 | 67.28% |
| OATP2B1 inhibitior | - | 0.8495 | 84.95% |
| OATP1B1 inhibitior | + | 0.9029 | 90.29% |
| OATP1B3 inhibitior | + | 0.8818 | 88.18% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.5762 | 57.62% |
| P-glycoprotein inhibitior | - | 0.9237 | 92.37% |
| P-glycoprotein substrate | - | 0.8451 | 84.51% |
| CYP3A4 substrate | + | 0.5197 | 51.97% |
| CYP2C9 substrate | - | 0.6172 | 61.72% |
| CYP2D6 substrate | - | 0.6609 | 66.09% |
| CYP3A4 inhibition | - | 0.7827 | 78.27% |
| CYP2C9 inhibition | - | 0.7595 | 75.95% |
| CYP2C19 inhibition | - | 0.5897 | 58.97% |
| CYP2D6 inhibition | - | 0.8826 | 88.26% |
| CYP1A2 inhibition | - | 0.6367 | 63.67% |
| CYP2C8 inhibition | - | 0.7946 | 79.46% |
| CYP inhibitory promiscuity | - | 0.7257 | 72.57% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.6000 | 60.00% |
| Eye corrosion | - | 0.9261 | 92.61% |
| Eye irritation | + | 0.7414 | 74.14% |
| Skin irritation | - | 0.7316 | 73.16% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4253 | 42.53% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5288 | 52.88% |
| skin sensitisation | + | 0.5341 | 53.41% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6915 | 69.15% |
| Acute Oral Toxicity (c) | III | 0.5276 | 52.76% |
| Estrogen receptor binding | - | 0.4747 | 47.47% |
| Androgen receptor binding | + | 0.6138 | 61.38% |
| Thyroid receptor binding | - | 0.5178 | 51.78% |
| Glucocorticoid receptor binding | - | 0.5247 | 52.47% |
| Aromatase binding | - | 0.8004 | 80.04% |
| PPAR gamma | + | 0.5657 | 56.57% |
| Honey bee toxicity | - | 0.9530 | 95.30% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9924 | 99.24% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.30% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.62% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.32% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.94% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.82% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.25% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.38% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.41% | 94.73% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.57% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.56% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10682272 |
| LOTUS | LTS0012393 |
| wikiData | Q104400877 |