Octylamine
| Internal ID | df331e77-18dd-4479-be5e-6b0485ec7ef1 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Primary amines > Monoalkylamines |
| IUPAC Name | octan-1-amine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3 |
| InChI Key | IOQPZZOEVPZRBK-UHFFFAOYSA-N |
| Popularity | 1,571 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 | 3.10 |
| Atomic LogP (AlogP) | 2.31 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| N-OCTYLAMINE |
| octan-1-amine |
| 111-86-4 |
| 1-Aminooctane |
| 1-Octanamine |
| 1-Octylamine |
| Caprylamine |
| Caprylylamine |
| Octanamine |
| Armeen 8 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | + | 0.9320 | 93.20% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.9614 | 96.14% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.9631 | 96.31% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.9420 | 94.20% |
| P-glycoprotein inhibitior | - | 0.9817 | 98.17% |
| P-glycoprotein substrate | - | 0.8612 | 86.12% |
| CYP3A4 substrate | - | 0.7806 | 78.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.5000 | 50.00% |
| CYP3A4 inhibition | - | 0.9234 | 92.34% |
| CYP2C9 inhibition | - | 0.9267 | 92.67% |
| CYP2C19 inhibition | - | 0.8809 | 88.09% |
| CYP2D6 inhibition | - | 0.6964 | 69.64% |
| CYP1A2 inhibition | + | 0.5959 | 59.59% |
| CYP2C8 inhibition | - | 0.9498 | 94.98% |
| CYP inhibitory promiscuity | - | 0.8505 | 85.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Non-required | 0.7297 | 72.97% |
| Eye corrosion | + | 0.9945 | 99.45% |
| Eye irritation | + | 0.9552 | 95.52% |
| Skin irritation | + | 0.8894 | 88.94% |
| Skin corrosion | + | 0.9802 | 98.02% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6663 | 66.63% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6092 | 60.92% |
| skin sensitisation | + | 0.7656 | 76.56% |
| Respiratory toxicity | + | 1.0000 | 100.00% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.5909 | 59.09% |
| Acute Oral Toxicity (c) | III | 0.8370 | 83.70% |
| Estrogen receptor binding | - | 0.9260 | 92.60% |
| Androgen receptor binding | - | 0.7738 | 77.38% |
| Thyroid receptor binding | - | 0.7861 | 78.61% |
| Glucocorticoid receptor binding | - | 0.8819 | 88.19% |
| Aromatase binding | - | 0.9071 | 90.71% |
| PPAR gamma | - | 0.8900 | 89.00% |
| Honey bee toxicity | - | 0.9928 | 99.28% |
| Biodegradation | + | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.9700 | 97.00% |
| Fish aquatic toxicity | + | 0.8193 | 81.93% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1963 | P16473 | Thyroid stimulating hormone receptor |
15.8 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 94.80% | 87.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.10% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.56% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.46% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.11% | 89.63% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.10% | 97.79% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.83% | 92.08% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.80% | 93.18% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.19% | 85.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.41% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.35% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.80% | 98.95% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.44% | 91.38% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 80.53% | 94.01% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.29% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 8143 |
| LOTUS | LTS0152353 |
| wikiData | Q2013954 |