Dimethyl-4-isopropyl-naphthalene
| Internal ID | 832104e4-e167-4aad-9a29-fdacac86120b |
| Taxonomy | Benzenoids > Naphthalenes |
| IUPAC Name | 1,2-dimethyl-4-propan-2-ylnaphthalene |
| SMILES (Canonical) | CC1=C(C2=CC=CC=C2C(=C1)C(C)C)C |
| SMILES (Isomeric) | CC1=C(C2=CC=CC=C2C(=C1)C(C)C)C |
| InChI | InChI=1S/C15H18/c1-10(2)15-9-11(3)12(4)13-7-5-6-8-14(13)15/h5-10H,1-4H3 |
| InChI Key | NJSUATTVLSVUPA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18 |
| Molecular Weight | 198.30 g/mol |
| Exact Mass | 198.140850574 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.58 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.8831 | 88.31% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Lysosomes | 0.6103 | 61.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9476 | 94.76% |
| OATP1B3 inhibitior | + | 0.9571 | 95.71% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5970 | 59.70% |
| P-glycoprotein inhibitior | - | 0.9341 | 93.41% |
| P-glycoprotein substrate | - | 0.9100 | 91.00% |
| CYP3A4 substrate | - | 0.6124 | 61.24% |
| CYP2C9 substrate | - | 0.7802 | 78.02% |
| CYP2D6 substrate | + | 0.3462 | 34.62% |
| CYP3A4 inhibition | - | 0.8931 | 89.31% |
| CYP2C9 inhibition | - | 0.7689 | 76.89% |
| CYP2C19 inhibition | - | 0.6578 | 65.78% |
| CYP2D6 inhibition | - | 0.8758 | 87.58% |
| CYP1A2 inhibition | + | 0.6486 | 64.86% |
| CYP2C8 inhibition | - | 0.9286 | 92.86% |
| CYP inhibitory promiscuity | + | 0.6588 | 65.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Warning | 0.3944 | 39.44% |
| Eye corrosion | - | 0.8848 | 88.48% |
| Eye irritation | + | 0.7392 | 73.92% |
| Skin irritation | + | 0.6819 | 68.19% |
| Skin corrosion | - | 0.9850 | 98.50% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6651 | 66.51% |
| Micronuclear | - | 0.8076 | 80.76% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | + | 0.8602 | 86.02% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7313 | 73.13% |
| Acute Oral Toxicity (c) | III | 0.5055 | 50.55% |
| Estrogen receptor binding | + | 0.5547 | 55.47% |
| Androgen receptor binding | - | 0.5436 | 54.36% |
| Thyroid receptor binding | + | 0.5432 | 54.32% |
| Glucocorticoid receptor binding | - | 0.5966 | 59.66% |
| Aromatase binding | - | 0.5088 | 50.88% |
| PPAR gamma | - | 0.7462 | 74.62% |
| Honey bee toxicity | - | 0.8998 | 89.98% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.95% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.06% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.97% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.00% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.80% | 93.65% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.70% | 99.15% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.47% | 93.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.61% | 93.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.38% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.10% | 96.00% |
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 | 91071430 |
| LOTUS | LTS0127877 |
| wikiData | Q105180302 |