2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
| Internal ID | 91ad2563-24e9-416f-9c39-c41e67f90a0b |
| Taxonomy | Organoheterocyclic compounds > Azolines > Oxazolines |
| IUPAC Name | 2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol |
| SMILES (Canonical) | CN(C)C1=NC2C(C(C(C2O1)CO)O)O |
| SMILES (Isomeric) | CN(C)C1=NC2C(C(C(C2O1)CO)O)O |
| InChI | InChI=1S/C9H16N2O4/c1-11(2)9-10-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,3H2,1-2H3 |
| InChI Key | MKJAYSJDHSEFRI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H16N2O4 |
| Molecular Weight | 216.23 g/mol |
| Exact Mass | 216.11100700 g/mol |
| Topological Polar Surface Area (TPSA) | 85.50 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -1.98 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol](https://plantaedb.com/storage/docs/compounds/2023/11/2-dimethylamino-6-hydroxymethyl-4566a-tetrahydro-3ah-cyclopentad13oxazole-45-diol.jpg "2D Structure of 2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5204 | 52.04% |
| Caco-2 | - | 0.9027 | 90.27% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.4749 | 47.49% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.9093 | 90.93% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9680 | 96.80% |
| P-glycoprotein inhibitior | - | 0.9277 | 92.77% |
| P-glycoprotein substrate | - | 0.8809 | 88.09% |
| CYP3A4 substrate | - | 0.5541 | 55.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7309 | 73.09% |
| CYP3A4 inhibition | - | 0.9513 | 95.13% |
| CYP2C9 inhibition | - | 0.8765 | 87.65% |
| CYP2C19 inhibition | - | 0.8453 | 84.53% |
| CYP2D6 inhibition | - | 0.8835 | 88.35% |
| CYP1A2 inhibition | - | 0.7708 | 77.08% |
| CYP2C8 inhibition | - | 0.9483 | 94.83% |
| CYP inhibitory promiscuity | - | 0.9766 | 97.66% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6157 | 61.57% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.8785 | 87.85% |
| Skin irritation | - | 0.7369 | 73.69% |
| Skin corrosion | - | 0.9179 | 91.79% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7419 | 74.19% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6145 | 61.45% |
| skin sensitisation | - | 0.8183 | 81.83% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5198 | 51.98% |
| Acute Oral Toxicity (c) | III | 0.5545 | 55.45% |
| Estrogen receptor binding | - | 0.8138 | 81.38% |
| Androgen receptor binding | - | 0.7491 | 74.91% |
| Thyroid receptor binding | + | 0.5365 | 53.65% |
| Glucocorticoid receptor binding | - | 0.8505 | 85.05% |
| Aromatase binding | - | 0.8012 | 80.12% |
| PPAR gamma | - | 0.6839 | 68.39% |
| Honey bee toxicity | - | 0.9093 | 90.93% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.9368 | 93.68% |
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 | 92.78% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.79% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.11% | 99.17% |
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 | 2095 |
| LOTUS | LTS0019108 |
| wikiData | Q104171771 |