(R)-1,5-Dimethylhexylamine
| Internal ID | 3fdec3e1-ab94-40b9-a067-589f50414eac |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Primary amines > Monoalkylamines |
| IUPAC Name | (2R)-6-methylheptan-2-amine |
| SMILES (Canonical) | CC(C)CCCC(C)N |
| SMILES (Isomeric) | C[C@H](CCCC(C)C)N |
| InChI | InChI=1S/C8H19N/c1-7(2)5-4-6-8(3)9/h7-8H,4-6,9H2,1-3H3/t8-/m1/s1 |
| InChI Key | QNIVIMYXGGFTAK-MRVPVSSYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H19N |
| Molecular Weight | 129.24 g/mol |
| Exact Mass | 129.151749610 g/mol |
| Topological Polar Surface Area (TPSA) | 26.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.16 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 70419-11-3 |
| Octodrine, (R)- |
| (2R)-6-METHYLHEPTAN-2-AMINE |
| YK5PJX58LQ |
| EINECS 274-599-4 |
| UNII-YK5PJX58LQ |
| (R)-2-AMINO-6-METHYLHEPTANE |
| SCHEMBL2248637 |
| [R,(?)]-1,5-Dimethylhexylamine |
| PD132443 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.8184 | 81.84% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Lysosomes | 0.7711 | 77.11% |
| OATP2B1 inhibitior | - | 0.8521 | 85.21% |
| OATP1B1 inhibitior | + | 0.9836 | 98.36% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9364 | 93.64% |
| P-glycoprotein inhibitior | - | 0.9823 | 98.23% |
| P-glycoprotein substrate | - | 0.8633 | 86.33% |
| CYP3A4 substrate | - | 0.7209 | 72.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4771 | 47.71% |
| CYP3A4 inhibition | - | 0.9634 | 96.34% |
| CYP2C9 inhibition | - | 0.9587 | 95.87% |
| CYP2C19 inhibition | - | 0.9346 | 93.46% |
| CYP2D6 inhibition | - | 0.7783 | 77.83% |
| CYP1A2 inhibition | - | 0.8769 | 87.69% |
| CYP2C8 inhibition | - | 0.9964 | 99.64% |
| CYP inhibitory promiscuity | - | 0.9119 | 91.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6500 | 65.00% |
| Carcinogenicity (trinary) | Non-required | 0.6762 | 67.62% |
| Eye corrosion | + | 0.8149 | 81.49% |
| Eye irritation | + | 0.9233 | 92.33% |
| Skin irritation | + | 0.8623 | 86.23% |
| Skin corrosion | + | 0.9682 | 96.82% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6905 | 69.05% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6230 | 62.30% |
| skin sensitisation | + | 0.6069 | 60.69% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.7497 | 74.97% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4728 | 47.28% |
| Acute Oral Toxicity (c) | III | 0.8117 | 81.17% |
| Estrogen receptor binding | - | 0.9469 | 94.69% |
| Androgen receptor binding | - | 0.9275 | 92.75% |
| Thyroid receptor binding | - | 0.7661 | 76.61% |
| Glucocorticoid receptor binding | - | 0.8345 | 83.45% |
| Aromatase binding | - | 0.8925 | 89.25% |
| PPAR gamma | - | 0.8825 | 88.25% |
| Honey bee toxicity | - | 0.9571 | 95.71% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.4745 | 47.45% |
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 |
|---|---|---|---|---|
| CHEMBL1907 | P15144 | Aminopeptidase N | 94.30% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.79% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.23% | 97.29% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.93% | 99.35% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.89% | 87.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.38% | 98.95% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.77% | 97.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.29% | 96.47% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.50% | 97.21% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.04% | 93.18% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.93% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.13% | 94.73% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.11% | 97.79% |
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