p,p-Bis(1-aziridinyl)-N-(p-tolyl)phosphinic amide
| Internal ID | f7c3de48-26d6-4b38-a541-3abc2dd54ac4 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Toluenes |
| IUPAC Name | N-[bis(aziridin-1-yl)phosphoryl]-4-methylaniline |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H16N3OP/c1-10-2-4-11(5-3-10)12-16(15,13-6-7-13)14-8-9-14/h2-5H,6-9H2,1H3,(H,12,15) |
| InChI Key | BCWZSSQMWZZGBM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H16N3OP |
| Molecular Weight | 237.24 g/mol |
| Exact Mass | 237.10309914 g/mol |
| Topological Polar Surface Area (TPSA) | 35.10 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| BCWZSSQMWZZGBM-UHFFFAOYSA-N |
| p,p-Di(1-aziridinyl)-N-(4-methylphenyl)phosphinic amide # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9162 | 91.62% |
| Caco-2 | + | 0.8379 | 83.79% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6344 | 63.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9786 | 97.86% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7487 | 74.87% |
| P-glycoprotein inhibitior | - | 0.9392 | 93.92% |
| P-glycoprotein substrate | - | 0.9316 | 93.16% |
| CYP3A4 substrate | - | 0.6659 | 66.59% |
| CYP2C9 substrate | + | 0.5639 | 56.39% |
| CYP2D6 substrate | - | 0.7843 | 78.43% |
| CYP3A4 inhibition | - | 0.9345 | 93.45% |
| CYP2C9 inhibition | - | 0.7955 | 79.55% |
| CYP2C19 inhibition | - | 0.7696 | 76.96% |
| CYP2D6 inhibition | - | 0.8685 | 86.85% |
| CYP1A2 inhibition | - | 0.7217 | 72.17% |
| CYP2C8 inhibition | - | 0.9895 | 98.95% |
| CYP inhibitory promiscuity | - | 0.8658 | 86.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7338 | 73.38% |
| Carcinogenicity (trinary) | Danger | 0.6160 | 61.60% |
| Eye corrosion | - | 0.9405 | 94.05% |
| Eye irritation | + | 0.6291 | 62.91% |
| Skin irritation | - | 0.6500 | 65.00% |
| Skin corrosion | - | 0.8466 | 84.66% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6351 | 63.51% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6910 | 69.10% |
| skin sensitisation | - | 0.8269 | 82.69% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5712 | 57.12% |
| Acute Oral Toxicity (c) | II | 0.5392 | 53.92% |
| Estrogen receptor binding | - | 0.7349 | 73.49% |
| Androgen receptor binding | - | 0.5249 | 52.49% |
| Thyroid receptor binding | - | 0.5361 | 53.61% |
| Glucocorticoid receptor binding | - | 0.8804 | 88.04% |
| Aromatase binding | + | 0.6216 | 62.16% |
| PPAR gamma | + | 0.6070 | 60.70% |
| Honey bee toxicity | - | 0.8880 | 88.80% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.8400 | 84.00% |
| Fish aquatic toxicity | - | 0.5246 | 52.46% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.81% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.43% | 81.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.30% | 94.73% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 83.02% | 96.47% |
| CHEMBL1936 | P10721 | Stem cell growth factor receptor | 82.40% | 84.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.30% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.51% | 90.71% |
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