(4S)-1-methyl-4-prop-1-en-2-ylcyclohexene;sulfane
| Internal ID | 2405c25f-49b3-4abe-834e-7c0e47e6289f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids |
| IUPAC Name | (4S)-1-methyl-4-prop-1-en-2-ylcyclohexene;sulfane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16.H2S/c1-8(2)10-6-4-9(3)5-7-10;/h4,10H,1,5-7H2,2-3H3;1H2/t10-;/m1./s1 |
| InChI Key | KQUXIDHXURERGI-HNCPQSOCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H18S |
| Molecular Weight | 170.32 g/mol |
| Exact Mass | 170.11292175 g/mol |
| Topological Polar Surface Area (TPSA) | 1.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 3.42 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | + | 0.7994 | 79.94% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.6529 | 65.29% |
| OATP2B1 inhibitior | - | 0.8508 | 85.08% |
| OATP1B1 inhibitior | + | 0.9744 | 97.44% |
| OATP1B3 inhibitior | + | 0.9222 | 92.22% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9303 | 93.03% |
| P-glycoprotein inhibitior | - | 0.9834 | 98.34% |
| P-glycoprotein substrate | - | 0.9175 | 91.75% |
| CYP3A4 substrate | - | 0.6160 | 61.60% |
| CYP2C9 substrate | - | 0.8110 | 81.10% |
| CYP2D6 substrate | - | 0.7415 | 74.15% |
| CYP3A4 inhibition | - | 0.9135 | 91.35% |
| CYP2C9 inhibition | - | 0.9005 | 90.05% |
| CYP2C19 inhibition | - | 0.8430 | 84.30% |
| CYP2D6 inhibition | - | 0.9253 | 92.53% |
| CYP1A2 inhibition | - | 0.7086 | 70.86% |
| CYP2C8 inhibition | - | 0.9144 | 91.44% |
| CYP inhibitory promiscuity | - | 0.6462 | 64.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Warning | 0.4955 | 49.55% |
| Eye corrosion | + | 0.6316 | 63.16% |
| Eye irritation | + | 0.9640 | 96.40% |
| Skin irritation | + | 0.6738 | 67.38% |
| Skin corrosion | - | 0.9807 | 98.07% |
| Ames mutagenesis | - | 0.9900 | 99.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5586 | 55.86% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | + | 0.8944 | 89.44% |
| Respiratory toxicity | - | 0.9000 | 90.00% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5414 | 54.14% |
| Acute Oral Toxicity (c) | III | 0.8881 | 88.81% |
| Estrogen receptor binding | - | 0.9652 | 96.52% |
| Androgen receptor binding | - | 0.8413 | 84.13% |
| Thyroid receptor binding | - | 0.9321 | 93.21% |
| Glucocorticoid receptor binding | - | 0.8803 | 88.03% |
| Aromatase binding | - | 0.8209 | 82.09% |
| PPAR gamma | - | 0.8765 | 87.65% |
| Honey bee toxicity | - | 0.9685 | 96.85% |
| Biodegradation | + | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.87% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.76% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.88% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.37% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.18% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.06% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.47% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.39% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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