(2R)-2-butyloctan-1-ol
| Internal ID | 9d13f64b-8475-45c0-ad3a-493a1971ce5c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (2R)-2-butyloctan-1-ol |
| SMILES (Canonical) | CCCCCCC(CCCC)CO |
| SMILES (Isomeric) | CCCCCC[C@@H](CCCC)CO |
| InChI | InChI=1S/C12H26O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3/t12-/m1/s1 |
| InChI Key | XMVBHZBLHNOQON-GFCCVEGCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H26O |
| Molecular Weight | 186.33 g/mol |
| Exact Mass | 186.198365449 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 3.76 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | + | 0.8876 | 88.76% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.6823 | 68.23% |
| OATP2B1 inhibitior | - | 0.8384 | 83.84% |
| OATP1B1 inhibitior | + | 0.9554 | 95.54% |
| OATP1B3 inhibitior | + | 0.9170 | 91.70% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8344 | 83.44% |
| P-glycoprotein inhibitior | - | 0.9547 | 95.47% |
| P-glycoprotein substrate | - | 0.8983 | 89.83% |
| CYP3A4 substrate | - | 0.6621 | 66.21% |
| CYP2C9 substrate | - | 0.8468 | 84.68% |
| CYP2D6 substrate | - | 0.7359 | 73.59% |
| CYP3A4 inhibition | - | 0.9251 | 92.51% |
| CYP2C9 inhibition | - | 0.8366 | 83.66% |
| CYP2C19 inhibition | - | 0.9173 | 91.73% |
| CYP2D6 inhibition | - | 0.8983 | 89.83% |
| CYP1A2 inhibition | - | 0.6355 | 63.55% |
| CYP2C8 inhibition | - | 0.9732 | 97.32% |
| CYP inhibitory promiscuity | - | 0.8426 | 84.26% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.7009 | 70.09% |
| Eye corrosion | + | 0.8809 | 88.09% |
| Eye irritation | + | 0.9822 | 98.22% |
| Skin irritation | - | 0.8722 | 87.22% |
| Skin corrosion | - | 0.9886 | 98.86% |
| Ames mutagenesis | - | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5507 | 55.07% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5650 | 56.50% |
| skin sensitisation | + | 0.9454 | 94.54% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.6093 | 60.93% |
| Acute Oral Toxicity (c) | III | 0.7350 | 73.50% |
| Estrogen receptor binding | - | 0.7943 | 79.43% |
| Androgen receptor binding | - | 0.8349 | 83.49% |
| Thyroid receptor binding | - | 0.7170 | 71.70% |
| Glucocorticoid receptor binding | - | 0.8010 | 80.10% |
| Aromatase binding | - | 0.8718 | 87.18% |
| PPAR gamma | - | 0.8607 | 86.07% |
| Honey bee toxicity | - | 0.9924 | 99.24% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5791 | 57.91% |
| Fish aquatic toxicity | + | 0.9060 | 90.60% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.53% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.12% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.70% | 98.95% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 92.37% | 91.81% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.03% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.45% | 89.63% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.40% | 93.31% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.10% | 85.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.09% | 99.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.94% | 87.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.13% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.03% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.66% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.19% | 83.82% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.75% | 98.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.49% | 97.25% |
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compound!
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