1-(4-Isobutylphenyl)ethanol
| Internal ID | 1e8a63c1-a085-4c6f-a1ad-cbdcabfaf10d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylpropanes |
| IUPAC Name | 1-[4-(2-methylpropyl)phenyl]ethanol |
| SMILES (Canonical) | CC(C)CC1=CC=C(C=C1)C(C)O |
| SMILES (Isomeric) | CC(C)CC1=CC=C(C=C1)C(C)O |
| InChI | InChI=1S/C12H18O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9-10,13H,8H2,1-3H3 |
| InChI Key | VLVILBSSXMZZCB-UHFFFAOYSA-N |
| Popularity | 33 references in papers |
| Molecular Formula | C12H18O |
| Molecular Weight | 178.27 g/mol |
| Exact Mass | 178.135765193 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.94 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 1-(4-Isobutylphenyl)ethanol |
| 1-[4-(2-methylpropyl)phenyl]ethanol |
| 1-[4-(2-methylpropyl)phenyl]ethan-1-ol |
| alpha-(4-Isobutylphenyl)ethanol |
| 1-(4'-Isobutylphenyl)ethanol |
| 1-(4-isobutylphenyl)ethan-1-ol |
| J5CKP7HNL5 |
| 1-(4-(2-Methylpropyl)phenyl)ethanol |
| Benzenemethanol, .alpha.-methyl-4-(2-methylpropyl)- |
| (1-hydroxyethyl)-4-(2-methylpropyl)benzene |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.9382 | 93.82% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6235 | 62.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9424 | 94.24% |
| OATP1B3 inhibitior | + | 0.9553 | 95.53% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9436 | 94.36% |
| P-glycoprotein inhibitior | - | 0.9761 | 97.61% |
| P-glycoprotein substrate | - | 0.9109 | 91.09% |
| CYP3A4 substrate | - | 0.7774 | 77.74% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | + | 0.4224 | 42.24% |
| CYP3A4 inhibition | - | 0.9035 | 90.35% |
| CYP2C9 inhibition | - | 0.9107 | 91.07% |
| CYP2C19 inhibition | - | 0.8863 | 88.63% |
| CYP2D6 inhibition | - | 0.8696 | 86.96% |
| CYP1A2 inhibition | - | 0.6340 | 63.40% |
| CYP2C8 inhibition | - | 0.9873 | 98.73% |
| CYP inhibitory promiscuity | - | 0.8495 | 84.95% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | + | 0.5253 | 52.53% |
| Carcinogenicity (trinary) | Non-required | 0.6525 | 65.25% |
| Eye corrosion | + | 0.7999 | 79.99% |
| Eye irritation | + | 0.7879 | 78.79% |
| Skin irritation | + | 0.7027 | 70.27% |
| Skin corrosion | - | 0.6492 | 64.92% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5843 | 58.43% |
| Micronuclear | - | 0.9841 | 98.41% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | + | 0.8393 | 83.93% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8063 | 80.63% |
| Acute Oral Toxicity (c) | III | 0.6782 | 67.82% |
| Estrogen receptor binding | - | 0.9627 | 96.27% |
| Androgen receptor binding | - | 0.7272 | 72.72% |
| Thyroid receptor binding | - | 0.6966 | 69.66% |
| Glucocorticoid receptor binding | - | 0.8543 | 85.43% |
| Aromatase binding | - | 0.8623 | 86.23% |
| PPAR gamma | - | 0.8354 | 83.54% |
| Honey bee toxicity | - | 0.9518 | 95.18% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8273 | 82.73% |
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 | 97.63% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 94.63% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.77% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.75% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.63% | 90.17% |
| CHEMBL1944 | P08473 | Neprilysin | 83.58% | 92.63% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.58% | 93.81% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.24% | 94.73% |
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 | 181654 |
| LOTUS | LTS0129771 |
| wikiData | Q82941824 |