2,5-Dihydroxy-4-hydroxymethyl-acetanilide
| Internal ID | 96bdc484-6c6c-4e34-8613-8086ce65d7b2 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Anilides > Acetanilides |
| IUPAC Name | N-[2,5-dihydroxy-4-(hydroxymethyl)phenyl]acetamide |
| SMILES (Canonical) | CC(=O)NC1=C(C=C(C(=C1)O)CO)O |
| SMILES (Isomeric) | CC(=O)NC1=C(C=C(C(=C1)O)CO)O |
| InChI | InChI=1S/C9H11NO4/c1-5(12)10-7-3-8(13)6(4-11)2-9(7)14/h2-3,11,13-14H,4H2,1H3,(H,10,12) |
| InChI Key | KDOQPCOCSINOTD-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H11NO4 |
| Molecular Weight | 197.19 g/mol |
| Exact Mass | 197.06880783 g/mol |
| Topological Polar Surface Area (TPSA) | 89.80 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.55 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| N-[2,5-dihydroxy-4-(hydroxymethyl)phenyl]acetamide |
| N-(2,5-dihydroxy-4-(hydroxymethyl)phenyl)acetamide |
| N-(2,5-Dihydroxy-4-(hydroxymethyl)phenyl)ethanimidate |
| N-[2,5-Dihydroxy-4-(hydroxymethyl)phenyl]ethanimidate |
| RefChem:82871 |
| CHEBI:203230 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6955 | 69.55% |
| Caco-2 | - | 0.7613 | 76.13% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7645 | 76.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9154 | 91.54% |
| OATP1B3 inhibitior | + | 0.9528 | 95.28% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9680 | 96.80% |
| P-glycoprotein inhibitior | - | 0.9830 | 98.30% |
| P-glycoprotein substrate | - | 0.8881 | 88.81% |
| CYP3A4 substrate | - | 0.6415 | 64.15% |
| CYP2C9 substrate | + | 0.5695 | 56.95% |
| CYP2D6 substrate | - | 0.8189 | 81.89% |
| CYP3A4 inhibition | - | 0.9191 | 91.91% |
| CYP2C9 inhibition | - | 0.8324 | 83.24% |
| CYP2C19 inhibition | - | 0.7240 | 72.40% |
| CYP2D6 inhibition | - | 0.9124 | 91.24% |
| CYP1A2 inhibition | - | 0.6329 | 63.29% |
| CYP2C8 inhibition | - | 0.9783 | 97.83% |
| CYP inhibitory promiscuity | - | 0.8454 | 84.54% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8223 | 82.23% |
| Carcinogenicity (trinary) | Non-required | 0.8007 | 80.07% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | + | 0.8062 | 80.62% |
| Skin irritation | - | 0.7973 | 79.73% |
| Skin corrosion | - | 0.9718 | 97.18% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7353 | 73.53% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.7745 | 77.45% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6085 | 60.85% |
| Acute Oral Toxicity (c) | III | 0.7407 | 74.07% |
| Estrogen receptor binding | - | 0.5939 | 59.39% |
| Androgen receptor binding | - | 0.7119 | 71.19% |
| Thyroid receptor binding | - | 0.7127 | 71.27% |
| Glucocorticoid receptor binding | - | 0.5755 | 57.55% |
| Aromatase binding | - | 0.6295 | 62.95% |
| PPAR gamma | - | 0.7542 | 75.42% |
| Honey bee toxicity | - | 0.9831 | 98.31% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.3635 | 36.35% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.33% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.62% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.25% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.20% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.88% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.31% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.90% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.75% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.06% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.04% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.59% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10943440 |
| LOTUS | LTS0024268 |
| wikiData | Q77376273 |