alpha,3-Dimethylstyrene
| Internal ID | 4bdd8b26-6304-467e-8adf-b6c83406bc46 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylpropenes |
| IUPAC Name | 1-methyl-3-prop-1-en-2-ylbenzene |
| SMILES (Canonical) | CC1=CC(=CC=C1)C(=C)C |
| SMILES (Isomeric) | CC1=CC(=CC=C1)C(=C)C |
| InChI | InChI=1S/C10H12/c1-8(2)10-6-4-5-9(3)7-10/h4-7H,1H2,2-3H3 |
| InChI Key | XXTQHVKTTBLFRI-UHFFFAOYSA-N |
| Popularity | 17 references in papers |
| Molecular Formula | C10H12 |
| Molecular Weight | 132.20 g/mol |
| Exact Mass | 132.093900383 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.03 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| alpha,3-Dimethylstyrene |
| m-Isopropenyltoluene |
| m,alpha-Dimethylstyrene |
| 1-methyl-3-(prop-1-en-2-yl)benzene |
| m-Cymenene |
| 2-M-Tolylpropene |
| Benzene, 1-methyl-3-(1-methylethenyl)- |
| m-Methylisopropenylbenzene |
| 1-methyl-3-prop-1-en-2-ylbenzene |
| 1-ISOPROPENYL-3-METHYLBENZENE |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.9402 | 94.02% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.5436 | 54.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9577 | 95.77% |
| OATP1B3 inhibitior | + | 0.9611 | 96.11% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8640 | 86.40% |
| P-glycoprotein inhibitior | - | 0.9836 | 98.36% |
| P-glycoprotein substrate | - | 0.9563 | 95.63% |
| CYP3A4 substrate | - | 0.7206 | 72.06% |
| CYP2C9 substrate | - | 0.7067 | 70.67% |
| CYP2D6 substrate | - | 0.7432 | 74.32% |
| CYP3A4 inhibition | - | 0.7268 | 72.68% |
| CYP2C9 inhibition | - | 0.8891 | 88.91% |
| CYP2C19 inhibition | - | 0.6938 | 69.38% |
| CYP2D6 inhibition | - | 0.8757 | 87.57% |
| CYP1A2 inhibition | - | 0.7243 | 72.43% |
| CYP2C8 inhibition | - | 0.8789 | 87.89% |
| CYP inhibitory promiscuity | - | 0.5374 | 53.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5964 | 59.64% |
| Carcinogenicity (trinary) | Warning | 0.5117 | 51.17% |
| Eye corrosion | + | 0.9657 | 96.57% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.8164 | 81.64% |
| Skin corrosion | - | 0.9543 | 95.43% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5857 | 58.57% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | + | 0.9823 | 98.23% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.8147 | 81.47% |
| Estrogen receptor binding | - | 0.9497 | 94.97% |
| Androgen receptor binding | - | 0.9028 | 90.28% |
| Thyroid receptor binding | - | 0.8406 | 84.06% |
| Glucocorticoid receptor binding | - | 0.9427 | 94.27% |
| Aromatase binding | - | 0.8941 | 89.41% |
| PPAR gamma | - | 0.8580 | 85.80% |
| Honey bee toxicity | - | 0.9746 | 97.46% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9881 | 98.81% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.69% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.25% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.76% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.68% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.56% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.05% | 93.99% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.56% | 97.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.41% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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