Phenol, 4-(2-methylpropyl)-
| Internal ID | 292e2918-6cb0-4a14-a1b9-c6e7a68616b1 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylpropanes |
| IUPAC Name | 4-(2-methylpropyl)phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14O/c1-8(2)7-9-3-5-10(11)6-4-9/h3-6,8,11H,7H2,1-2H3 |
| InChI Key | GDEHXPCZWFXRKC-UHFFFAOYSA-N |
| Popularity | 26 references in papers |
| Molecular Formula | C10H14O |
| Molecular Weight | 150.22 g/mol |
| Exact Mass | 150.104465066 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.59 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| Phenol, 4-(2-methylpropyl)- |
| RefChem:861218 |
| 4-Isobutylphenol |
| 4167-74-2 |
| 4-(2-methylpropyl)phenol |
| 4-Isobutyl-phenol |
| Phenol, p-isobutyl- |
| MFCD01846454 |
| SCHEMBL36323 |
| CHEMBL108850 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.9704 | 97.04% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7489 | 74.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8950 | 89.50% |
| OATP1B3 inhibitior | + | 0.9619 | 96.19% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9593 | 95.93% |
| P-glycoprotein inhibitior | - | 0.9877 | 98.77% |
| P-glycoprotein substrate | - | 0.9204 | 92.04% |
| CYP3A4 substrate | - | 0.7387 | 73.87% |
| CYP2C9 substrate | + | 0.5832 | 58.32% |
| CYP2D6 substrate | + | 0.4091 | 40.91% |
| CYP3A4 inhibition | - | 0.9104 | 91.04% |
| CYP2C9 inhibition | - | 0.8909 | 89.09% |
| CYP2C19 inhibition | - | 0.8535 | 85.35% |
| CYP2D6 inhibition | - | 0.8599 | 85.99% |
| CYP1A2 inhibition | + | 0.7508 | 75.08% |
| CYP2C8 inhibition | - | 0.9125 | 91.25% |
| CYP inhibitory promiscuity | - | 0.8650 | 86.50% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5688 | 56.88% |
| Carcinogenicity (trinary) | Non-required | 0.7324 | 73.24% |
| Eye corrosion | + | 0.9855 | 98.55% |
| Eye irritation | + | 0.9029 | 90.29% |
| Skin irritation | + | 0.6519 | 65.19% |
| Skin corrosion | + | 0.9771 | 97.71% |
| Ames mutagenesis | - | 0.9437 | 94.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6391 | 63.91% |
| Micronuclear | - | 0.9241 | 92.41% |
| Hepatotoxicity | + | 0.6088 | 60.88% |
| skin sensitisation | + | 0.9543 | 95.43% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6302 | 63.02% |
| Acute Oral Toxicity (c) | III | 0.7975 | 79.75% |
| Estrogen receptor binding | - | 0.9386 | 93.86% |
| Androgen receptor binding | - | 0.5700 | 57.00% |
| Thyroid receptor binding | - | 0.8081 | 80.81% |
| Glucocorticoid receptor binding | - | 0.9040 | 90.40% |
| Aromatase binding | - | 0.7285 | 72.85% |
| PPAR gamma | - | 0.7591 | 75.91% |
| Honey bee toxicity | - | 0.9706 | 97.06% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8905 | 89.05% |
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 | 97.42% | 98.95% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 92.90% | 98.35% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.14% | 96.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.21% | 90.24% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.11% | 90.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.77% | 94.45% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 83.14% | 91.23% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.78% | 91.71% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.36% | 97.23% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.10% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.68% | 99.17% |
| CHEMBL1944 | P08473 | Neprilysin | 80.62% | 92.63% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.36% | 90.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.11% | 93.10% |
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compound!
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