2-(Hydroxymethyl)-3a,4-dihydro-1,3-benzodioxole-5-carboxamide
| Internal ID | ae5af912-49de-4bf8-baa5-eed7c2d90145 |
| Taxonomy | Organoheterocyclic compounds > Dioxolanes > 1,3-dioxolanes |
| IUPAC Name | 2-(hydroxymethyl)-3a,4-dihydro-1,3-benzodioxole-5-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H11NO4/c10-9(12)5-1-2-6-7(3-5)14-8(4-11)13-6/h1-2,7-8,11H,3-4H2,(H2,10,12) |
| InChI Key | JBOPVTXRXAACGG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H11NO4 |
| Molecular Weight | 197.19 g/mol |
| Exact Mass | 197.06880783 g/mol |
| Topological Polar Surface Area (TPSA) | 81.80 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -0.58 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | - | 0.5446 | 54.46% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5902 | 59.02% |
| OATP2B1 inhibitior | - | 0.8618 | 86.18% |
| OATP1B1 inhibitior | + | 0.9589 | 95.89% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 0.8218 | 82.18% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9490 | 94.90% |
| P-glycoprotein inhibitior | - | 0.9839 | 98.39% |
| P-glycoprotein substrate | - | 0.9027 | 90.27% |
| CYP3A4 substrate | - | 0.6263 | 62.63% |
| CYP2C9 substrate | - | 0.8059 | 80.59% |
| CYP2D6 substrate | - | 0.8709 | 87.09% |
| CYP3A4 inhibition | - | 0.9457 | 94.57% |
| CYP2C9 inhibition | - | 0.8292 | 82.92% |
| CYP2C19 inhibition | - | 0.8432 | 84.32% |
| CYP2D6 inhibition | - | 0.8993 | 89.93% |
| CYP1A2 inhibition | - | 0.7967 | 79.67% |
| CYP2C8 inhibition | - | 0.9452 | 94.52% |
| CYP inhibitory promiscuity | - | 0.8849 | 88.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6011 | 60.11% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | + | 0.5961 | 59.61% |
| Skin irritation | - | 0.7550 | 75.50% |
| Skin corrosion | - | 0.9257 | 92.57% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8033 | 80.33% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6444 | 64.44% |
| skin sensitisation | - | 0.8416 | 84.16% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5659 | 56.59% |
| Acute Oral Toxicity (c) | III | 0.5868 | 58.68% |
| Estrogen receptor binding | - | 0.7052 | 70.52% |
| Androgen receptor binding | - | 0.5663 | 56.63% |
| Thyroid receptor binding | - | 0.6848 | 68.48% |
| Glucocorticoid receptor binding | - | 0.7939 | 79.39% |
| Aromatase binding | - | 0.6417 | 64.17% |
| PPAR gamma | + | 0.5237 | 52.37% |
| Honey bee toxicity | - | 0.9589 | 95.89% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.6775 | 67.75% |
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 | 96.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.80% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.22% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.09% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.84% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.91% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163061639 |
| LOTUS | LTS0088950 |
| wikiData | Q104169370 |