(2S,3R)-2-Aminododecan-3-Ol
| Internal ID | 54afcbe1-8bb2-4667-91c0-f17fa7c6c0f8 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Alkanolamines > 1,2-aminoalcohols |
| IUPAC Name | (2S,3R)-2-aminododecan-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H27NO/c1-3-4-5-6-7-8-9-10-12(14)11(2)13/h11-12,14H,3-10,13H2,1-2H3/t11-,12+/m0/s1 |
| InChI Key | AGYWAEBSOUKZJQ-NWDGAFQWSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C12H27NO |
| Molecular Weight | 201.35 g/mol |
| Exact Mass | 201.209264485 g/mol |
| Topological Polar Surface Area (TPSA) | 46.30 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| 2-Amino-3-dodecanol |
| CHEMBL482788 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | + | 0.5619 | 56.19% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.7397 | 73.97% |
| OATP2B1 inhibitior | - | 0.8487 | 84.87% |
| OATP1B1 inhibitior | + | 0.9651 | 96.51% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8398 | 83.98% |
| P-glycoprotein inhibitior | - | 0.9597 | 95.97% |
| P-glycoprotein substrate | - | 0.8558 | 85.58% |
| CYP3A4 substrate | - | 0.7135 | 71.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.5000 | 50.00% |
| CYP3A4 inhibition | - | 0.9227 | 92.27% |
| CYP2C9 inhibition | - | 0.8971 | 89.71% |
| CYP2C19 inhibition | - | 0.8923 | 89.23% |
| CYP2D6 inhibition | - | 0.6910 | 69.10% |
| CYP1A2 inhibition | + | 0.6468 | 64.68% |
| CYP2C8 inhibition | - | 0.9782 | 97.82% |
| CYP inhibitory promiscuity | - | 0.8571 | 85.71% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.6609 | 66.09% |
| Eye corrosion | + | 0.5746 | 57.46% |
| Eye irritation | - | 0.5895 | 58.95% |
| Skin irritation | - | 0.6923 | 69.23% |
| Skin corrosion | - | 0.5000 | 50.00% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6559 | 65.59% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5174 | 51.74% |
| skin sensitisation | - | 0.6388 | 63.88% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.7521 | 75.21% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6081 | 60.81% |
| Acute Oral Toxicity (c) | III | 0.7005 | 70.05% |
| Estrogen receptor binding | - | 0.7158 | 71.58% |
| Androgen receptor binding | - | 0.8810 | 88.10% |
| Thyroid receptor binding | + | 0.6454 | 64.54% |
| Glucocorticoid receptor binding | - | 0.7130 | 71.30% |
| Aromatase binding | - | 0.8281 | 82.81% |
| PPAR gamma | - | 0.7055 | 70.55% |
| Honey bee toxicity | - | 0.9943 | 99.43% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5598 | 55.98% |
| Fish aquatic toxicity | - | 0.5319 | 53.19% |
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 | 98.23% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.48% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.37% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 95.54% | 87.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.70% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.23% | 85.94% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.19% | 93.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.81% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.75% | 97.25% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.47% | 93.18% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.14% | 93.56% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.60% | 95.58% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.41% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.22% | 96.47% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.35% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.56% | 92.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.87% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.53% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.71% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.96% | 90.17% |
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 | 5273358 |
| LOTUS | LTS0100522 |
| wikiData | Q104912103 |