Octanoic acid
| Internal ID | 8f04354a-b463-4270-bbe6-0d59e0202c07 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | octanoic acid |
| SMILES (Canonical) | CCCCCCCC(=O)O |
| SMILES (Isomeric) | CCCCCCCC(=O)O |
| InChI | InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) |
| InChI Key | WWZKQHOCKIZLMA-UHFFFAOYSA-N |
| Popularity | 7,181 references in papers |
| Molecular Formula | C8H16O2 |
| Molecular Weight | 144.21 g/mol |
| Exact Mass | 144.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| caprylic acid |
| 124-07-2 |
| n-octanoic acid |
| Octylic acid |
| n-caprylic acid |
| octoic acid |
| n-octylic acid |
| n-Octoic acid |
| 1-heptanecarboxylic acid |
| Enantic acid |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.8631 | 86.31% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5152 | 51.52% |
| OATP2B1 inhibitior | - | 0.8358 | 83.58% |
| OATP1B1 inhibitior | + | 0.8902 | 89.02% |
| OATP1B3 inhibitior | - | 0.3662 | 36.62% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9446 | 94.46% |
| P-glycoprotein inhibitior | - | 0.9862 | 98.62% |
| P-glycoprotein substrate | - | 0.9647 | 96.47% |
| CYP3A4 substrate | - | 0.7568 | 75.68% |
| CYP2C9 substrate | + | 0.6720 | 67.20% |
| CYP2D6 substrate | - | 0.8901 | 89.01% |
| CYP3A4 inhibition | - | 0.9484 | 94.84% |
| CYP2C9 inhibition | - | 0.8808 | 88.08% |
| CYP2C19 inhibition | - | 0.9578 | 95.78% |
| CYP2D6 inhibition | - | 0.9554 | 95.54% |
| CYP1A2 inhibition | + | 0.8326 | 83.26% |
| CYP2C8 inhibition | - | 0.9749 | 97.49% |
| CYP inhibitory promiscuity | - | 0.9647 | 96.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7035 | 70.35% |
| Carcinogenicity (trinary) | Non-required | 0.7057 | 70.57% |
| Eye corrosion | + | 0.9827 | 98.27% |
| Eye irritation | + | 0.9962 | 99.62% |
| Skin irritation | + | 0.7702 | 77.02% |
| Skin corrosion | + | 0.7927 | 79.27% |
| Ames mutagenesis | - | 1.0000 | 100.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7528 | 75.28% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | + | 0.8147 | 81.47% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.6972 | 69.72% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5720 | 57.20% |
| Acute Oral Toxicity (c) | IV | 0.6378 | 63.78% |
| Estrogen receptor binding | - | 0.9360 | 93.60% |
| Androgen receptor binding | - | 0.9011 | 90.11% |
| Thyroid receptor binding | - | 0.8883 | 88.83% |
| Glucocorticoid receptor binding | - | 0.8787 | 87.87% |
| Aromatase binding | - | 0.8870 | 88.70% |
| PPAR gamma | - | 0.7463 | 74.63% |
| Honey bee toxicity | - | 0.9981 | 99.81% |
| Biodegradation | + | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.7410 | 74.10% |
| Fish aquatic toxicity | + | 0.9178 | 91.78% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL3577 | P00352 | Aldehyde dehydrogenase 1A1 |
44668.4 nM |
Potency |
via CMAUP
|
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte |
930 nM |
IC50 |
via Super-PRED
|
| CHEMBL3674 | Q01469 | Fatty acid binding protein epidermal |
802 nM |
Kd |
via Super-PRED
|
| CHEMBL4422 | O14842 | Free fatty acid receptor 1 |
758.58 nM |
EC50 |
via Super-PRED
|
| CHEMBL3714079 | Q9NQS5 | G-protein coupled receptor 84 |
108 nM |
Ki |
via Super-PRED
|
| CHEMBL4523454 | Q9H255 | Olfactory receptor 51E2 |
9.8 nM |
EC50 |
via Super-PRED
|
| CHEMBL1293235 | P02545 | Prelamin-A/C |
0.9 nM 0.9 nM |
Potency Potency |
via Super-PRED
via CMAUP |
| CHEMBL1641347 | Q4U2R8 | Solute carrier family 22 member 6 |
5410 nM |
Ki |
PMID: 11669456
|
| CHEMBL1641348 | Q8TCC7 | Solute carrier family 22 member 8 |
8600 nM |
Ki |
PMID: 11669456
|
| CHEMBL1963 | P16473 | Thyroid stimulating hormone receptor |
3162.3 nM 3162.3 nM |
Potency Potency |
via CMAUP
via CMAUP |
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.07% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.03% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.86% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.88% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.73% | 89.63% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.82% | 97.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.84% | 85.94% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 83.80% | 92.26% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.86% | 97.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.40% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.24% | 96.95% |
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.
To see more specific details click the taxa you are interested in.
| PubChem | 379 |
| NPASS | NPC301696 |
| ChEMBL | CHEMBL324846 |
| LOTUS | LTS0254176 |
| wikiData | Q409564 |