(1S,4aS,5S,7S)-7-(2-isothiocyanatopropan-2-yl)-1,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
| Internal ID | e2a28b29-d3bc-4855-ad68-ae202de10db5 |
| Taxonomy | Organosulfur compounds > Isothiocyanates |
| IUPAC Name | (1S,4aS,5S,7S)-7-(2-isothiocyanatopropan-2-yl)-1,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene |
| SMILES (Canonical) | CC1CCCC2C1=CC(CC2C)C(C)(C)N=C=S |
| SMILES (Isomeric) | C[C@H]1CCC[C@@H]2C1=C[C@H](C[C@@H]2C)C(C)(C)N=C=S |
| InChI | InChI=1S/C16H25NS/c1-11-6-5-7-14-12(2)8-13(9-15(11)14)16(3,4)17-10-18/h9,11-14H,5-8H2,1-4H3/t11-,12-,13-,14-/m0/s1 |
| InChI Key | UAAIUTCZMXLPPT-XUXIUFHCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H25NS |
| Molecular Weight | 263.40 g/mol |
| Exact Mass | 263.17077098 g/mol |
| Topological Polar Surface Area (TPSA) | 44.40 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.89 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | + | 0.6975 | 69.75% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5918 | 59.18% |
| OATP2B1 inhibitior | - | 0.8474 | 84.74% |
| OATP1B1 inhibitior | + | 0.9065 | 90.65% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.8926 | 89.26% |
| P-glycoprotein inhibitior | - | 0.8512 | 85.12% |
| P-glycoprotein substrate | - | 0.6988 | 69.88% |
| CYP3A4 substrate | + | 0.5316 | 53.16% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.6903 | 69.03% |
| CYP3A4 inhibition | - | 0.7775 | 77.75% |
| CYP2C9 inhibition | - | 0.6824 | 68.24% |
| CYP2C19 inhibition | - | 0.5467 | 54.67% |
| CYP2D6 inhibition | - | 0.8451 | 84.51% |
| CYP1A2 inhibition | - | 0.6921 | 69.21% |
| CYP2C8 inhibition | - | 0.6971 | 69.71% |
| CYP inhibitory promiscuity | + | 0.6936 | 69.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5428 | 54.28% |
| Eye corrosion | - | 0.9467 | 94.67% |
| Eye irritation | - | 0.6587 | 65.87% |
| Skin irritation | - | 0.6522 | 65.22% |
| Skin corrosion | - | 0.7945 | 79.45% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4217 | 42.17% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5407 | 54.07% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6449 | 64.49% |
| Acute Oral Toxicity (c) | III | 0.6358 | 63.58% |
| Estrogen receptor binding | - | 0.6365 | 63.65% |
| Androgen receptor binding | - | 0.6790 | 67.90% |
| Thyroid receptor binding | + | 0.5705 | 57.05% |
| Glucocorticoid receptor binding | - | 0.6646 | 66.46% |
| Aromatase binding | - | 0.5671 | 56.71% |
| PPAR gamma | - | 0.8166 | 81.66% |
| Honey bee toxicity | - | 0.8334 | 83.34% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.8400 | 84.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.17% | 97.25% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.43% | 97.23% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 93.34% | 83.57% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.00% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.71% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.48% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.73% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.09% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.07% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.62% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.41% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.85% | 95.89% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.49% | 95.58% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.36% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.03% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.65% | 97.05% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.39% | 96.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.02% | 91.11% |
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 | 162873992 |
| LOTUS | LTS0212072 |
| wikiData | Q105268526 |