N-(7-hydroxy-6-methyl-octyl)-acetamide
| Internal ID | 2a37ce63-d4d5-4797-bd79-420ba8f12830 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Acetamides |
| IUPAC Name | N-(7-hydroxy-6-methyloctyl)acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H23NO2/c1-9(10(2)13)7-5-4-6-8-12-11(3)14/h9-10,13H,4-8H2,1-3H3,(H,12,14) |
| InChI Key | ZJIMVXLDDNBLAK-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H23NO2 |
| Molecular Weight | 201.31 g/mol |
| Exact Mass | 201.172878976 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.70 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9821 | 98.21% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6178 | 61.78% |
| OATP2B1 inhibitior | - | 0.8461 | 84.61% |
| OATP1B1 inhibitior | + | 0.9596 | 95.96% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9202 | 92.02% |
| P-glycoprotein inhibitior | - | 0.9583 | 95.83% |
| P-glycoprotein substrate | - | 0.5267 | 52.67% |
| CYP3A4 substrate | - | 0.5843 | 58.43% |
| CYP2C9 substrate | - | 0.5862 | 58.62% |
| CYP2D6 substrate | - | 0.8227 | 82.27% |
| CYP3A4 inhibition | - | 0.9148 | 91.48% |
| CYP2C9 inhibition | - | 0.7560 | 75.60% |
| CYP2C19 inhibition | - | 0.8774 | 87.74% |
| CYP2D6 inhibition | - | 0.8028 | 80.28% |
| CYP1A2 inhibition | - | 0.6700 | 67.00% |
| CYP2C8 inhibition | - | 0.9941 | 99.41% |
| CYP inhibitory promiscuity | - | 0.8651 | 86.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.6662 | 66.62% |
| Eye corrosion | - | 0.8975 | 89.75% |
| Eye irritation | - | 0.7010 | 70.10% |
| Skin irritation | - | 0.8447 | 84.47% |
| Skin corrosion | - | 0.9462 | 94.62% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8303 | 83.03% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.9001 | 90.01% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5673 | 56.73% |
| Acute Oral Toxicity (c) | III | 0.6610 | 66.10% |
| Estrogen receptor binding | - | 0.8463 | 84.63% |
| Androgen receptor binding | - | 0.8070 | 80.70% |
| Thyroid receptor binding | - | 0.6597 | 65.97% |
| Glucocorticoid receptor binding | - | 0.6785 | 67.85% |
| Aromatase binding | - | 0.8618 | 86.18% |
| PPAR gamma | - | 0.6978 | 69.78% |
| Honey bee toxicity | - | 0.9545 | 95.45% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7038 | 70.38% |
| Fish aquatic toxicity | - | 0.6397 | 63.97% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.27% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.00% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.53% | 97.29% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.51% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.18% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.16% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.79% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.66% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.39% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.33% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.20% | 94.33% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.16% | 85.31% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.61% | 83.10% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.36% | 95.71% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.88% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.55% | 98.59% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.37% | 94.00% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 80.92% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.58% | 90.71% |
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 | 163116185 |
| LOTUS | LTS0153769 |
| wikiData | Q105377919 |