6-(2-Amino-1-carbamoyl-4,5-dihydroimidazol-4-yl)-5-hydroxyhexanoic acid
| Internal ID | f9df1417-2848-49b2-9375-42ab1ce64176 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 6-(2-amino-1-carbamoyl-4,5-dihydroimidazol-4-yl)-5-hydroxyhexanoic acid |
| SMILES (Canonical) | C1C(N=C(N1C(=O)N)N)CC(CCCC(=O)O)O |
| SMILES (Isomeric) | C1C(N=C(N1C(=O)N)N)CC(CCCC(=O)O)O |
| InChI | InChI=1S/C10H18N4O4/c11-9-13-6(5-14(9)10(12)18)4-7(15)2-1-3-8(16)17/h6-7,15H,1-5H2,(H2,11,13)(H2,12,18)(H,16,17) |
| InChI Key | CXRAZENRYGPIMC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H18N4O4 |
| Molecular Weight | 258.27 g/mol |
| Exact Mass | 258.13280507 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -0.93 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6352 | 63.52% |
| Caco-2 | - | 0.8677 | 86.77% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6195 | 61.95% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.9658 | 96.58% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9090 | 90.90% |
| P-glycoprotein inhibitior | - | 0.9553 | 95.53% |
| P-glycoprotein substrate | - | 0.6253 | 62.53% |
| CYP3A4 substrate | - | 0.5674 | 56.74% |
| CYP2C9 substrate | + | 0.6124 | 61.24% |
| CYP2D6 substrate | - | 0.8176 | 81.76% |
| CYP3A4 inhibition | - | 0.9872 | 98.72% |
| CYP2C9 inhibition | - | 0.9207 | 92.07% |
| CYP2C19 inhibition | - | 0.9017 | 90.17% |
| CYP2D6 inhibition | - | 0.9221 | 92.21% |
| CYP1A2 inhibition | - | 0.8603 | 86.03% |
| CYP2C8 inhibition | - | 0.9710 | 97.10% |
| CYP inhibitory promiscuity | - | 0.9910 | 99.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5808 | 58.08% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.8440 | 84.40% |
| Skin irritation | - | 0.7232 | 72.32% |
| Skin corrosion | - | 0.9219 | 92.19% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6280 | 62.80% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8680 | 86.80% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8032 | 80.32% |
| Acute Oral Toxicity (c) | III | 0.6016 | 60.16% |
| Estrogen receptor binding | + | 0.7497 | 74.97% |
| Androgen receptor binding | - | 0.8332 | 83.32% |
| Thyroid receptor binding | + | 0.6438 | 64.38% |
| Glucocorticoid receptor binding | + | 0.7719 | 77.19% |
| Aromatase binding | - | 0.5187 | 51.87% |
| PPAR gamma | + | 0.6668 | 66.68% |
| Honey bee toxicity | - | 0.9616 | 96.16% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.6649 | 66.49% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.70% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.18% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.17% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.54% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.70% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.01% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.62% | 95.56% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 82.54% | 98.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.36% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.54% | 90.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.19% | 98.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73199942 |
| LOTUS | LTS0020554 |
| wikiData | Q103818152 |