Diundecylamine
| Internal ID | 852209d6-3b09-4a28-bc6a-61fa14cda5e0 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Secondary amines > Dialkylamines |
| IUPAC Name | N-undecylundecan-1-amine |
| SMILES (Canonical) | CCCCCCCCCCCNCCCCCCCCCCC |
| SMILES (Isomeric) | CCCCCCCCCCCNCCCCCCCCCCC |
| InChI | InChI=1S/C22H47N/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h23H,3-22H2,1-2H3 |
| InChI Key | NKGSHSILLGXYDW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H47N |
| Molecular Weight | 325.60 g/mol |
| Exact Mass | 325.370850503 g/mol |
| Topological Polar Surface Area (TPSA) | 12.00 Ų |
| XlogP | 9.90 |
| Atomic LogP (AlogP) | 7.64 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 20 |
| 16165-33-6 |
| DTXSID80333929 |
| RefChem:589860 |
| DTXCID20285019 |
| 679-995-4 |
| N-undecylundecan-1-amine |
| di-n-Undecylamine |
| 1-Undecanamine, N-undecyl- |
| MFCD00026548 |
| n.-Undecylamine, N-(n.-undecyl)- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9790 | 97.90% |
| Caco-2 | + | 0.6727 | 67.27% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.9617 | 96.17% |
| OATP2B1 inhibitior | - | 0.8514 | 85.14% |
| OATP1B1 inhibitior | + | 0.9461 | 94.61% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7280 | 72.80% |
| P-glycoprotein inhibitior | - | 0.8194 | 81.94% |
| P-glycoprotein substrate | + | 0.5214 | 52.14% |
| CYP3A4 substrate | - | 0.7088 | 70.88% |
| CYP2C9 substrate | - | 0.7944 | 79.44% |
| CYP2D6 substrate | + | 0.5531 | 55.31% |
| CYP3A4 inhibition | - | 0.9570 | 95.70% |
| CYP2C9 inhibition | - | 0.9362 | 93.62% |
| CYP2C19 inhibition | - | 0.9148 | 91.48% |
| CYP2D6 inhibition | - | 0.8044 | 80.44% |
| CYP1A2 inhibition | - | 0.5490 | 54.90% |
| CYP2C8 inhibition | - | 0.9685 | 96.85% |
| CYP inhibitory promiscuity | - | 0.9405 | 94.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.7159 | 71.59% |
| Eye corrosion | + | 0.9950 | 99.50% |
| Eye irritation | + | 0.9569 | 95.69% |
| Skin irritation | + | 0.8622 | 86.22% |
| Skin corrosion | + | 0.9692 | 96.92% |
| Ames mutagenesis | - | 1.0000 | 100.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8118 | 81.18% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5134 | 51.34% |
| skin sensitisation | + | 0.6085 | 60.85% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5591 | 55.91% |
| Acute Oral Toxicity (c) | II | 0.7588 | 75.88% |
| Estrogen receptor binding | - | 0.6093 | 60.93% |
| Androgen receptor binding | - | 0.8023 | 80.23% |
| Thyroid receptor binding | - | 0.6126 | 61.26% |
| Glucocorticoid receptor binding | - | 0.8869 | 88.69% |
| Aromatase binding | - | 0.5152 | 51.52% |
| PPAR gamma | - | 0.6242 | 62.42% |
| Honey bee toxicity | - | 0.9939 | 99.39% |
| Biodegradation | + | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.9450 | 94.50% |
| Fish aquatic toxicity | + | 0.7560 | 75.60% |
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 |
|---|---|---|---|---|
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.63% | 92.86% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.38% | 92.08% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 92.19% | 90.24% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.07% | 97.29% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.57% | 91.81% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.72% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.01% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.96% | 99.17% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 86.04% | 90.00% |
| CHEMBL240 | Q12809 | HERG | 85.96% | 89.76% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.68% | 97.79% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.13% | 89.63% |
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 | 519223 |
| LOTUS | LTS0206046 |
| wikiData | Q27144419 |