4-Methyl-3-methylidenepentan-1-ol
| Internal ID | 18a06e8d-1b38-420f-aef3-44b4ac8035ae |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols |
| IUPAC Name | 4-methyl-3-methylidenepentan-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H14O/c1-6(2)7(3)4-5-8/h6,8H,3-5H2,1-2H3 |
| InChI Key | XECQOLIOBNMTQA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C7H14O |
| Molecular Weight | 114.19 g/mol |
| Exact Mass | 114.104465066 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.58 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 4-methyl-3-methylidenepentan-1-ol |
| 76019-22-2 |
| SCHEMBL10154543 |
| EN300-123672 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.6935 | 69.35% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.9512 | 95.12% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9626 | 96.26% |
| P-glycoprotein inhibitior | - | 0.9826 | 98.26% |
| P-glycoprotein substrate | - | 0.9747 | 97.47% |
| CYP3A4 substrate | - | 0.7721 | 77.21% |
| CYP2C9 substrate | - | 0.6591 | 65.91% |
| CYP2D6 substrate | - | 0.7543 | 75.43% |
| CYP3A4 inhibition | - | 0.8811 | 88.11% |
| CYP2C9 inhibition | - | 0.9339 | 93.39% |
| CYP2C19 inhibition | - | 0.8851 | 88.51% |
| CYP2D6 inhibition | - | 0.9298 | 92.98% |
| CYP1A2 inhibition | - | 0.8305 | 83.05% |
| CYP2C8 inhibition | - | 0.9903 | 99.03% |
| CYP inhibitory promiscuity | - | 0.8964 | 89.64% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.7219 | 72.19% |
| Eye corrosion | + | 0.7297 | 72.97% |
| Eye irritation | + | 0.9886 | 98.86% |
| Skin irritation | + | 0.8547 | 85.47% |
| Skin corrosion | - | 0.5918 | 59.18% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6779 | 67.79% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6747 | 67.47% |
| skin sensitisation | + | 0.8323 | 83.23% |
| Respiratory toxicity | - | 0.8778 | 87.78% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6101 | 61.01% |
| Acute Oral Toxicity (c) | III | 0.7527 | 75.27% |
| Estrogen receptor binding | - | 0.9170 | 91.70% |
| Androgen receptor binding | - | 0.9304 | 93.04% |
| Thyroid receptor binding | - | 0.8354 | 83.54% |
| Glucocorticoid receptor binding | - | 0.8412 | 84.12% |
| Aromatase binding | - | 0.8297 | 82.97% |
| PPAR gamma | - | 0.8892 | 88.92% |
| Honey bee toxicity | - | 0.9285 | 92.85% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.9600 | 96.00% |
| Fish aquatic toxicity | - | 0.5710 | 57.10% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.06% | 83.82% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 91.29% | 87.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.51% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.61% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.50% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.24% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12869978 |
| LOTUS | LTS0222224 |
| wikiData | Q105326254 |