2-Methyl-5-nonanol
| Internal ID | 8f7bc761-113f-41a4-8be2-6450fe18ae8b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 2-methylnonan-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H22O/c1-4-5-6-10(11)8-7-9(2)3/h9-11H,4-8H2,1-3H3 |
| InChI Key | RLQVUGAVOCBRNQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H22O |
| Molecular Weight | 158.28 g/mol |
| Exact Mass | 158.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| 29843-62-7 |
| 2-methylnonan-5-ol |
| SCHEMBL107867 |
| DTXSID80880903 |
| RLQVUGAVOCBRNQ-UHFFFAOYSA-N |
| AKOS011899087 |
| FT-0691787 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.8072 | 80.72% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5303 | 53.03% |
| OATP2B1 inhibitior | - | 0.8381 | 83.81% |
| OATP1B1 inhibitior | + | 0.9485 | 94.85% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9753 | 97.53% |
| P-glycoprotein inhibitior | - | 0.9729 | 97.29% |
| P-glycoprotein substrate | - | 0.8078 | 80.78% |
| CYP3A4 substrate | - | 0.6818 | 68.18% |
| CYP2C9 substrate | - | 0.8151 | 81.51% |
| CYP2D6 substrate | - | 0.6696 | 66.96% |
| CYP3A4 inhibition | - | 0.9517 | 95.17% |
| CYP2C9 inhibition | - | 0.8630 | 86.30% |
| CYP2C19 inhibition | - | 0.8964 | 89.64% |
| CYP2D6 inhibition | - | 0.9311 | 93.11% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.9871 | 98.71% |
| CYP inhibitory promiscuity | - | 0.8444 | 84.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Non-required | 0.7490 | 74.90% |
| Eye corrosion | + | 0.8415 | 84.15% |
| Eye irritation | + | 0.9780 | 97.80% |
| Skin irritation | + | 0.5568 | 55.68% |
| Skin corrosion | - | 0.9046 | 90.46% |
| Ames mutagenesis | - | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5430 | 54.30% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.9238 | 92.38% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.9111 | 91.11% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5886 | 58.86% |
| Acute Oral Toxicity (c) | III | 0.7273 | 72.73% |
| Estrogen receptor binding | - | 0.9031 | 90.31% |
| Androgen receptor binding | - | 0.8767 | 87.67% |
| Thyroid receptor binding | - | 0.6590 | 65.90% |
| Glucocorticoid receptor binding | - | 0.8579 | 85.79% |
| Aromatase binding | - | 0.8709 | 87.09% |
| PPAR gamma | - | 0.9155 | 91.55% |
| Honey bee toxicity | - | 0.9923 | 99.23% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7168 | 71.68% |
| Fish aquatic toxicity | + | 0.7779 | 77.79% |
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 | 96.86% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.07% | 97.25% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.69% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.48% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.85% | 92.86% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.54% | 93.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.36% | 93.56% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 89.11% | 87.45% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.13% | 85.94% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.88% | 89.63% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.13% | 97.79% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.65% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.26% | 100.00% |
| CHEMBL268 | P43235 | Cathepsin K | 81.94% | 96.85% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.47% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.36% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.59% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.11% | 90.71% |
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 | 141512 |
| LOTUS | LTS0000046 |
| wikiData | Q75064476 |