N-[2-(1-hydroxy-4-methylpentyl)]acetamide
| Internal ID | e35ad9fd-66b1-47cd-959b-7dfcfc761d93 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Acetamides |
| IUPAC Name | N-(1-hydroxy-4-methylpentan-2-yl)acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H17NO2/c1-6(2)4-8(5-10)9-7(3)11/h6,8,10H,4-5H2,1-3H3,(H,9,11) |
| InChI Key | JEYBTEGKLABASW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H17NO2 |
| Molecular Weight | 159.23 g/mol |
| Exact Mass | 159.125928785 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.53 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| AKOS010496102 |
| N-[2-(1-hydroxy-4-methylpentyl)]acetamide |
![2D Structure of N-[2-(1-hydroxy-4-methylpentyl)]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-2-1-hydroxy-4-methylpentylacetamide.jpg "2D Structure of N-[2-(1-hydroxy-4-methylpentyl)]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9907 | 99.07% |
| Caco-2 | - | 0.5281 | 52.81% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5176 | 51.76% |
| OATP2B1 inhibitior | - | 0.8435 | 84.35% |
| OATP1B1 inhibitior | + | 0.9478 | 94.78% |
| OATP1B3 inhibitior | + | 0.9370 | 93.70% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9106 | 91.06% |
| P-glycoprotein inhibitior | - | 0.9826 | 98.26% |
| P-glycoprotein substrate | - | 0.5514 | 55.14% |
| CYP3A4 substrate | - | 0.6411 | 64.11% |
| CYP2C9 substrate | + | 0.6025 | 60.25% |
| CYP2D6 substrate | - | 0.8532 | 85.32% |
| CYP3A4 inhibition | - | 0.8803 | 88.03% |
| CYP2C9 inhibition | - | 0.8825 | 88.25% |
| CYP2C19 inhibition | - | 0.9023 | 90.23% |
| CYP2D6 inhibition | - | 0.9046 | 90.46% |
| CYP1A2 inhibition | - | 0.8259 | 82.59% |
| CYP2C8 inhibition | - | 0.9972 | 99.72% |
| CYP inhibitory promiscuity | - | 0.9600 | 96.00% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.6862 | 68.62% |
| Eye corrosion | - | 0.7424 | 74.24% |
| Eye irritation | + | 0.5973 | 59.73% |
| Skin irritation | - | 0.7725 | 77.25% |
| Skin corrosion | - | 0.8990 | 89.90% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7494 | 74.94% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5196 | 51.96% |
| skin sensitisation | - | 0.9381 | 93.81% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6590 | 65.90% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6867 | 68.67% |
| Acute Oral Toxicity (c) | III | 0.6381 | 63.81% |
| Estrogen receptor binding | - | 0.8971 | 89.71% |
| Androgen receptor binding | - | 0.9064 | 90.64% |
| Thyroid receptor binding | - | 0.7836 | 78.36% |
| Glucocorticoid receptor binding | - | 0.7907 | 79.07% |
| Aromatase binding | - | 0.7459 | 74.59% |
| PPAR gamma | - | 0.8750 | 87.50% |
| Honey bee toxicity | - | 0.9642 | 96.42% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.9600 | 96.00% |
| Fish aquatic toxicity | - | 0.8820 | 88.20% |
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 | 95.64% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.12% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.20% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.89% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.17% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.20% | 98.75% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.81% | 92.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.50% | 99.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 82.94% | 96.61% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.83% | 91.24% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.75% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.39% | 94.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.82% | 94.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.81% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.43% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.53% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.22% | 97.25% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.13% | 89.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.11% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53833043 |
| LOTUS | LTS0223992 |
| wikiData | Q75068746 |