Acetohydroxamic Acid
| Internal ID | 8fe2a0d0-9a93-4513-8b0d-778f624fa733 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Hydroxamic acids > Acetohydroxamic acids |
| IUPAC Name | N-hydroxyacetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4) |
| InChI Key | RRUDCFGSUDOHDG-UHFFFAOYSA-N |
| Popularity | 1,062 references in papers |
| Molecular Formula | C2H5NO2 |
| Molecular Weight | 75.07 g/mol |
| Exact Mass | 75.032028402 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | -0.49 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| N-Hydroxyacetamide |
| 546-88-3 |
| Lithostat |
| Acetylhydroxamic acid |
| Methylhydroxamic acid |
| Acetic acid, oxime |
| Acetohydroximic acid |
| N-Acetylhydroxylamine |
| Acethydroxamsaeure |
| cetohyroxamic acid |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9221 | 92.21% |
| Caco-2 | - | 0.6247 | 62.47% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6084 | 60.84% |
| OATP2B1 inhibitior | - | 0.8709 | 87.09% |
| OATP1B1 inhibitior | + | 0.9682 | 96.82% |
| OATP1B3 inhibitior | + | 0.9498 | 94.98% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9309 | 93.09% |
| P-glycoprotein inhibitior | - | 0.9869 | 98.69% |
| P-glycoprotein substrate | - | 0.9861 | 98.61% |
| CYP3A4 substrate | - | 0.7785 | 77.85% |
| CYP2C9 substrate | - | 0.6168 | 61.68% |
| CYP2D6 substrate | - | 0.8749 | 87.49% |
| CYP3A4 inhibition | - | 0.9757 | 97.57% |
| CYP2C9 inhibition | - | 0.9364 | 93.64% |
| CYP2C19 inhibition | - | 0.9083 | 90.83% |
| CYP2D6 inhibition | - | 0.9100 | 91.00% |
| CYP1A2 inhibition | - | 0.9120 | 91.20% |
| CYP2C8 inhibition | - | 0.9982 | 99.82% |
| CYP inhibitory promiscuity | - | 0.9735 | 97.35% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.4841 | 48.41% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | + | 0.8244 | 82.44% |
| Skin irritation | + | 0.5136 | 51.36% |
| Skin corrosion | - | 0.8616 | 86.16% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8194 | 81.94% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.8565 | 85.65% |
| skin sensitisation | - | 0.9097 | 90.97% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6927 | 69.27% |
| Acute Oral Toxicity (c) | III | 0.7046 | 70.46% |
| Estrogen receptor binding | - | 0.9391 | 93.91% |
| Androgen receptor binding | - | 0.8947 | 89.47% |
| Thyroid receptor binding | - | 0.8383 | 83.83% |
| Glucocorticoid receptor binding | - | 0.9035 | 90.35% |
| Aromatase binding | - | 0.8768 | 87.68% |
| PPAR gamma | - | 0.9211 | 92.11% |
| Honey bee toxicity | - | 0.9504 | 95.04% |
| Biodegradation | + | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.9300 | 93.00% |
| Fish aquatic toxicity | - | 0.9390 | 93.90% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL205 | P00918 | Carbonic anhydrase II |
47000 nM 47000 nM 47000 nM |
IC50 IC50 IC50 |
PMID: 12166932
PMID: 16759856 PMID: 21413808 |
| CHEMBL1293226 | B2RXH2 | Lysine-specific demethylase 4D-like |
31622.8 nM |
Potency |
via CMAUP
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.26% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.02% | 85.14% |
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compound!
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