3,4-Dimethylbenzyl alcohol
| Internal ID | 32667983-ba3f-429d-9429-2e6029dd2d26 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyl alcohols |
| IUPAC Name | (3,4-dimethylphenyl)methanol |
| SMILES (Canonical) | CC1=C(C=C(C=C1)CO)C |
| SMILES (Isomeric) | CC1=C(C=C(C=C1)CO)C |
| InChI | InChI=1S/C9H12O/c1-7-3-4-9(6-10)5-8(7)2/h3-5,10H,6H2,1-2H3 |
| InChI Key | OKGZCXPDJKKZAP-UHFFFAOYSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C9H12O |
| Molecular Weight | 136.19 g/mol |
| Exact Mass | 136.088815002 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.80 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (3,4-Dimethylphenyl)methanol |
| 6966-10-5 |
| Benzenemethanol, 3,4-dimethyl- |
| AI3-21300 |
| DTXSID60219954 |
| EINECS 230-175-0 |
| NSC 18728 |
| RefChem:91213 |
| DTXCID10142445 |
| 230-175-0 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | + | 0.8773 | 87.73% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5521 | 55.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9377 | 93.77% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8851 | 88.51% |
| P-glycoprotein inhibitior | - | 0.9817 | 98.17% |
| P-glycoprotein substrate | - | 0.9464 | 94.64% |
| CYP3A4 substrate | - | 0.7678 | 76.78% |
| CYP2C9 substrate | - | 0.8284 | 82.84% |
| CYP2D6 substrate | - | 0.7054 | 70.54% |
| CYP3A4 inhibition | - | 0.9127 | 91.27% |
| CYP2C9 inhibition | - | 0.9362 | 93.62% |
| CYP2C19 inhibition | - | 0.7678 | 76.78% |
| CYP2D6 inhibition | - | 0.9394 | 93.94% |
| CYP1A2 inhibition | - | 0.5279 | 52.79% |
| CYP2C8 inhibition | - | 0.9130 | 91.30% |
| CYP inhibitory promiscuity | - | 0.7463 | 74.63% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Non-required | 0.6997 | 69.97% |
| Eye corrosion | + | 0.7842 | 78.42% |
| Eye irritation | + | 0.9895 | 98.95% |
| Skin irritation | + | 0.6567 | 65.67% |
| Skin corrosion | - | 0.8508 | 85.08% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7487 | 74.87% |
| Micronuclear | - | 0.8482 | 84.82% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | + | 0.8961 | 89.61% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.6411 | 64.11% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8193 | 81.93% |
| Acute Oral Toxicity (c) | III | 0.8293 | 82.93% |
| Estrogen receptor binding | - | 0.8622 | 86.22% |
| Androgen receptor binding | - | 0.7553 | 75.53% |
| Thyroid receptor binding | - | 0.8542 | 85.42% |
| Glucocorticoid receptor binding | - | 0.8437 | 84.37% |
| Aromatase binding | - | 0.8168 | 81.68% |
| PPAR gamma | - | 0.8828 | 88.28% |
| Honey bee toxicity | - | 0.9788 | 97.88% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7836 | 78.36% |
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 | 92.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.67% | 96.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.32% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.02% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.90% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.46% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.43% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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