5-Dimethylamino-4-tolyl methylcarbamate
| Internal ID | b475d83d-8595-4a28-a98a-75a48d3ac383 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenyl methylcarbamates |
| IUPAC Name | [3-(dimethylamino)-4-methylphenyl] N-methylcarbamate |
| SMILES (Canonical) | CC1=C(C=C(C=C1)OC(=O)NC)N(C)C |
| SMILES (Isomeric) | CC1=C(C=C(C=C1)OC(=O)NC)N(C)C |
| InChI | InChI=1S/C11H16N2O2/c1-8-5-6-9(15-11(14)12-2)7-10(8)13(3)4/h5-7H,1-4H3,(H,12,14) |
| InChI Key | SOANVOIJXGSERP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H16N2O2 |
| Molecular Weight | 208.26 g/mol |
| Exact Mass | 208.121177757 g/mol |
| Topological Polar Surface Area (TPSA) | 41.60 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.78 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| Bayer 42696 |
| BAY 42696 |
| 5-Dimethylamino-4-tolyl methylcarbamate |
| TL-1187 |
| BRN 2731714 |
| AI3-27108 |
| CARBAMIC ACID, METHYL-, 3-(DIMETHYLAMINO)-p-TOLYL ESTER |
| [3-(dimethylamino)-4-methylphenyl] N-methylcarbamate |
| N-Methylcarbamic acid 3-(dimethylamino)-4-methylphenyl ester |
| Carbamic acid, N-methyl-, 4-methyl-3-dimethylaminophenyl ester |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9176 | 91.76% |
| Caco-2 | + | 0.7780 | 77.80% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7703 | 77.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9587 | 95.87% |
| OATP1B3 inhibitior | + | 0.9500 | 95.00% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9132 | 91.32% |
| P-glycoprotein inhibitior | - | 0.9619 | 96.19% |
| P-glycoprotein substrate | - | 0.9237 | 92.37% |
| CYP3A4 substrate | + | 0.5424 | 54.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3625 | 36.25% |
| CYP3A4 inhibition | - | 0.8644 | 86.44% |
| CYP2C9 inhibition | - | 0.9093 | 90.93% |
| CYP2C19 inhibition | - | 0.7081 | 70.81% |
| CYP2D6 inhibition | - | 0.9041 | 90.41% |
| CYP1A2 inhibition | - | 0.5309 | 53.09% |
| CYP2C8 inhibition | - | 0.8847 | 88.47% |
| CYP inhibitory promiscuity | - | 0.6867 | 68.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6546 | 65.46% |
| Carcinogenicity (trinary) | Non-required | 0.6727 | 67.27% |
| Eye corrosion | - | 0.9702 | 97.02% |
| Eye irritation | + | 0.6340 | 63.40% |
| Skin irritation | - | 0.8082 | 80.82% |
| Skin corrosion | - | 0.9354 | 93.54% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6153 | 61.53% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9054 | 90.54% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.5965 | 59.65% |
| Acute Oral Toxicity (c) | I | 0.7736 | 77.36% |
| Estrogen receptor binding | - | 0.6410 | 64.10% |
| Androgen receptor binding | - | 0.6617 | 66.17% |
| Thyroid receptor binding | - | 0.5446 | 54.46% |
| Glucocorticoid receptor binding | - | 0.5473 | 54.73% |
| Aromatase binding | + | 0.7520 | 75.20% |
| PPAR gamma | - | 0.6836 | 68.36% |
| Honey bee toxicity | + | 0.9353 | 93.53% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9600 | 96.00% |
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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.19% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.08% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.96% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.46% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.55% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.07% | 99.17% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.27% | 93.65% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.63% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.43% | 91.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.82% | 91.07% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 83.72% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.54% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.39% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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