Benzhydryl 3,3-dimethylaziridine-2-carboxylate
| Internal ID | d0a4527d-94cc-4810-9f23-1ab73b5486c9 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | benzhydryl 3,3-dimethylaziridine-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H19NO2/c1-18(2)16(19-18)17(20)21-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-16,19H,1-2H3 |
| InChI Key | UMOVBYPSVYYGQT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H19NO2 |
| Molecular Weight | 281.30 g/mol |
| Exact Mass | 281.141578849 g/mol |
| Topological Polar Surface Area (TPSA) | 48.20 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.8146 | 81.46% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7948 | 79.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9496 | 94.96% |
| OATP1B3 inhibitior | + | 0.9545 | 95.45% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5233 | 52.33% |
| P-glycoprotein inhibitior | - | 0.7819 | 78.19% |
| P-glycoprotein substrate | - | 0.8760 | 87.60% |
| CYP3A4 substrate | - | 0.5383 | 53.83% |
| CYP2C9 substrate | - | 0.8156 | 81.56% |
| CYP2D6 substrate | - | 0.7482 | 74.82% |
| CYP3A4 inhibition | - | 0.6315 | 63.15% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.5858 | 58.58% |
| CYP2D6 inhibition | - | 0.8155 | 81.55% |
| CYP1A2 inhibition | + | 0.5974 | 59.74% |
| CYP2C8 inhibition | - | 0.9288 | 92.88% |
| CYP inhibitory promiscuity | + | 0.7713 | 77.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6538 | 65.38% |
| Carcinogenicity (trinary) | Non-required | 0.6082 | 60.82% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.8957 | 89.57% |
| Skin irritation | - | 0.7853 | 78.53% |
| Skin corrosion | - | 0.9601 | 96.01% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7823 | 78.23% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5427 | 54.27% |
| skin sensitisation | - | 0.8026 | 80.26% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5697 | 56.97% |
| Acute Oral Toxicity (c) | III | 0.5972 | 59.72% |
| Estrogen receptor binding | + | 0.5696 | 56.96% |
| Androgen receptor binding | - | 0.6249 | 62.49% |
| Thyroid receptor binding | - | 0.5499 | 54.99% |
| Glucocorticoid receptor binding | - | 0.7426 | 74.26% |
| Aromatase binding | + | 0.6011 | 60.11% |
| PPAR gamma | - | 0.4837 | 48.37% |
| Honey bee toxicity | - | 0.7762 | 77.62% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8254 | 82.54% |
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 | 94.82% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.81% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.66% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.04% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.28% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.99% | 94.08% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 90.47% | 94.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.86% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.21% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.70% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.31% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.91% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 80.75% | 97.50% |
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| PubChem | 162933415 |
| LOTUS | LTS0032737 |
| wikiData | Q105275643 |