(1S)-5-(2-chloroethyl)-4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-1-ol
| Internal ID | 10c916a8-a44d-43e2-9a18-8f2a0f5f37d4 |
| Taxonomy | Benzenoids > Indanes |
| IUPAC Name | (1S)-5-(2-chloroethyl)-4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H21ClO2/c1-9-6-11-12(7-15(2,3)14(11)18)13(8-17)10(9)4-5-16/h6,14,17-18H,4-5,7-8H2,1-3H3/t14-/m1/s1 |
| InChI Key | PTBKVVLMZYDRHF-CQSZACIVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H21ClO2 |
| Molecular Weight | 268.78 g/mol |
| Exact Mass | 268.1230076 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.88 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.8650 | 86.50% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6766 | 67.66% |
| OATP2B1 inhibitior | - | 0.8501 | 85.01% |
| OATP1B1 inhibitior | + | 0.8753 | 87.53% |
| OATP1B3 inhibitior | + | 0.8168 | 81.68% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6621 | 66.21% |
| P-glycoprotein inhibitior | - | 0.9251 | 92.51% |
| P-glycoprotein substrate | - | 0.7934 | 79.34% |
| CYP3A4 substrate | + | 0.5949 | 59.49% |
| CYP2C9 substrate | - | 0.5992 | 59.92% |
| CYP2D6 substrate | + | 0.3560 | 35.60% |
| CYP3A4 inhibition | - | 0.6860 | 68.60% |
| CYP2C9 inhibition | - | 0.7221 | 72.21% |
| CYP2C19 inhibition | - | 0.6496 | 64.96% |
| CYP2D6 inhibition | - | 0.9059 | 90.59% |
| CYP1A2 inhibition | + | 0.6210 | 62.10% |
| CYP2C8 inhibition | - | 0.6624 | 66.24% |
| CYP inhibitory promiscuity | - | 0.6997 | 69.97% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.6399 | 63.99% |
| Eye corrosion | - | 0.9699 | 96.99% |
| Eye irritation | - | 0.7220 | 72.20% |
| Skin irritation | - | 0.7627 | 76.27% |
| Skin corrosion | - | 0.9469 | 94.69% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4855 | 48.55% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5033 | 50.33% |
| skin sensitisation | - | 0.6512 | 65.12% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7471 | 74.71% |
| Acute Oral Toxicity (c) | III | 0.6130 | 61.30% |
| Estrogen receptor binding | + | 0.6043 | 60.43% |
| Androgen receptor binding | + | 0.5220 | 52.20% |
| Thyroid receptor binding | + | 0.6823 | 68.23% |
| Glucocorticoid receptor binding | + | 0.7482 | 74.82% |
| Aromatase binding | - | 0.8254 | 82.54% |
| PPAR gamma | + | 0.6140 | 61.40% |
| Honey bee toxicity | - | 0.8916 | 89.16% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9845 | 98.45% |
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 | 95.74% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.53% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.22% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.15% | 93.99% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.08% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.18% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.60% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 82.18% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.00% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.68% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.41% | 94.45% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.93% | 90.24% |
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 | 10612007 |
| LOTUS | LTS0138707 |
| wikiData | Q105214536 |