Urea, N,N'-bis(2-methylpropyl)-
| Internal ID | 41f98109-5759-44ae-bd1c-4e15cdaf22f7 |
| Taxonomy | Organic acids and derivatives > Organic carbonic acids and derivatives > Ureas |
| IUPAC Name | 1,3-bis(2-methylpropyl)urea |
| SMILES (Canonical) | CC(C)CNC(=O)NCC(C)C |
| SMILES (Isomeric) | CC(C)CNC(=O)NCC(C)C |
| InChI | InChI=1S/C9H20N2O/c1-7(2)5-10-9(12)11-6-8(3)4/h7-8H,5-6H2,1-4H3,(H2,10,11,12) |
| InChI Key | IFIDZFJWVZBCCV-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C9H20N2O |
| Molecular Weight | 172.27 g/mol |
| Exact Mass | 172.157563266 g/mol |
| Topological Polar Surface Area (TPSA) | 41.10 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.60 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| N,N'-diisobutylurea |
| N,N'-Bis(2-methylpropyl)urea |
| 1189-23-7 |
| SCHEMBL1275889 |
| 1,3-bis(2-methyl-propyl)-urea |
| DTXSID80152258 |
| IFIDZFJWVZBCCV-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | + | 0.5953 | 59.53% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5080 | 50.80% |
| OATP2B1 inhibitior | - | 0.8496 | 84.96% |
| OATP1B1 inhibitior | + | 0.9706 | 97.06% |
| OATP1B3 inhibitior | + | 0.9454 | 94.54% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8775 | 87.75% |
| P-glycoprotein inhibitior | - | 0.9481 | 94.81% |
| P-glycoprotein substrate | - | 0.9353 | 93.53% |
| CYP3A4 substrate | - | 0.7716 | 77.16% |
| CYP2C9 substrate | - | 0.6180 | 61.80% |
| CYP2D6 substrate | - | 0.8135 | 81.35% |
| CYP3A4 inhibition | - | 0.8453 | 84.53% |
| CYP2C9 inhibition | - | 0.7945 | 79.45% |
| CYP2C19 inhibition | - | 0.7675 | 76.75% |
| CYP2D6 inhibition | - | 0.9295 | 92.95% |
| CYP1A2 inhibition | - | 0.8808 | 88.08% |
| CYP2C8 inhibition | - | 0.9976 | 99.76% |
| CYP inhibitory promiscuity | - | 0.8297 | 82.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.5842 | 58.42% |
| Eye corrosion | - | 0.7155 | 71.55% |
| Eye irritation | + | 0.7854 | 78.54% |
| Skin irritation | - | 0.8055 | 80.55% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6771 | 67.71% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8535 | 85.35% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.5941 | 59.41% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6475 | 64.75% |
| Acute Oral Toxicity (c) | III | 0.7099 | 70.99% |
| Estrogen receptor binding | - | 0.8918 | 89.18% |
| Androgen receptor binding | - | 0.8134 | 81.34% |
| Thyroid receptor binding | - | 0.7377 | 73.77% |
| Glucocorticoid receptor binding | - | 0.9556 | 95.56% |
| Aromatase binding | - | 0.8457 | 84.57% |
| PPAR gamma | - | 0.9209 | 92.09% |
| Honey bee toxicity | - | 0.9822 | 98.22% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.9200 | 92.00% |
| Fish aquatic toxicity | - | 0.6486 | 64.86% |
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 | 93.67% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.91% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.34% | 83.82% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.21% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.25% | 94.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.66% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.26% | 94.73% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.10% | 95.71% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.88% | 87.45% |
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 | 3013983 |
| LOTUS | LTS0186002 |
| wikiData | Q83018889 |