Ornidazole, (S)-
| Internal ID | 4b9b04d1-918c-4b59-80fd-007db402b51b |
| Taxonomy | Organoheterocyclic compounds > Azoles > Imidazoles > Substituted imidazoles > Nitroimidazoles |
| IUPAC Name | (2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3/t6-/m1/s1 |
| InChI Key | IPWKIXLWTCNBKN-ZCFIWIBFSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C7H10ClN3O3 |
| Molecular Weight | 219.62 g/mol |
| Exact Mass | 219.0410689 g/mol |
| Topological Polar Surface Area (TPSA) | 83.90 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.70 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| levornidazole |
| Levo-ornidazole |
| (-)-Tiberal |
| Ornidazole, (S)- |
| Ornidazole, (-)- |
| H7CGZ9LP53 |
| 1H-Imidazole-1-ethanol, alpha-(chloromethyl)-2-methyl-5-nitro-, (alphaS)- |
| RefChem:928286 |
| (S)-Ornidazole |
| Ornidazole (Levo-) |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9777 | 97.77% |
| Caco-2 | + | 0.5341 | 53.41% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6557 | 65.57% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.9357 | 93.57% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9732 | 97.32% |
| P-glycoprotein inhibitior | - | 0.9665 | 96.65% |
| P-glycoprotein substrate | - | 0.8918 | 89.18% |
| CYP3A4 substrate | - | 0.5140 | 51.40% |
| CYP2C9 substrate | - | 0.6995 | 69.95% |
| CYP2D6 substrate | - | 0.8790 | 87.90% |
| CYP3A4 inhibition | - | 0.8961 | 89.61% |
| CYP2C9 inhibition | - | 0.9070 | 90.70% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | - | 0.9045 | 90.45% |
| CYP2C8 inhibition | - | 0.9467 | 94.67% |
| CYP inhibitory promiscuity | - | 0.6185 | 61.85% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6500 | 65.00% |
| Carcinogenicity (trinary) | Warning | 0.5119 | 51.19% |
| Eye corrosion | - | 0.9800 | 98.00% |
| Eye irritation | - | 0.9398 | 93.98% |
| Skin irritation | - | 0.7272 | 72.72% |
| Skin corrosion | - | 0.9182 | 91.82% |
| Ames mutagenesis | + | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6425 | 64.25% |
| Micronuclear | + | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.7915 | 79.15% |
| skin sensitisation | - | 0.8033 | 80.33% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6124 | 61.24% |
| Acute Oral Toxicity (c) | III | 0.7245 | 72.45% |
| Estrogen receptor binding | - | 0.6010 | 60.10% |
| Androgen receptor binding | - | 0.7969 | 79.69% |
| Thyroid receptor binding | - | 0.7089 | 70.89% |
| Glucocorticoid receptor binding | - | 0.6872 | 68.72% |
| Aromatase binding | - | 0.7767 | 77.67% |
| PPAR gamma | - | 0.6197 | 61.97% |
| Honey bee toxicity | - | 0.9332 | 93.32% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.6876 | 68.76% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.73% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.82% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.38% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.72% | 94.73% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.93% | 93.10% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 84.89% | 93.81% |
| CHEMBL3769292 | Q9H773 | dCTP pyrophosphatase 1 | 83.33% | 94.40% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.57% | 93.65% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.38% | 90.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.89% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.67% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6541429 |
| LOTUS | LTS0263549 |
| wikiData | Q105117554 |