12-Deuteriododecanoic acid
| Internal ID | 4f686333-d424-4bb5-9f5a-8a110d5ab61c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 12-deuteriododecanoic acid |
| SMILES (Canonical) | CCCCCCCCCCCC(=O)O |
| SMILES (Isomeric) | [2H]CCCCCCCCCCCC(=O)O |
| InChI | InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/i1D |
| InChI Key | POULHZVOKOAJMA-MICDWDOJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H24O2 |
| Molecular Weight | 201.32 g/mol |
| Exact Mass | 201.183906750 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | - | 0.7574 | 75.74% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5152 | 51.52% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.9380 | 93.80% |
| OATP1B3 inhibitior | - | 0.3662 | 36.62% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8559 | 85.59% |
| P-glycoprotein inhibitior | - | 0.9512 | 95.12% |
| P-glycoprotein substrate | - | 0.9825 | 98.25% |
| CYP3A4 substrate | - | 0.7291 | 72.91% |
| 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 | - | 0.9798 | 97.98% |
| 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 | + | 0.9819 | 98.19% |
| Skin irritation | + | 0.7702 | 77.02% |
| Skin corrosion | + | 0.7927 | 79.27% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5630 | 56.30% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.8147 | 81.47% |
| Respiratory toxicity | + | 0.9667 | 96.67% |
| Reproductive toxicity | - | 0.6972 | 69.72% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5708 | 57.08% |
| Acute Oral Toxicity (c) | IV | 0.6378 | 63.78% |
| Estrogen receptor binding | - | 0.8532 | 85.32% |
| Androgen receptor binding | - | 0.9348 | 93.48% |
| Thyroid receptor binding | - | 0.7460 | 74.60% |
| Glucocorticoid receptor binding | - | 0.8467 | 84.67% |
| Aromatase binding | - | 0.7428 | 74.28% |
| PPAR gamma | + | 0.5574 | 55.74% |
| Honey bee toxicity | - | 0.9738 | 97.38% |
| Biodegradation | + | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9178 | 91.78% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| 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 |
Potency |
via Super-PRED
|
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!
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