N1-acetyl-N7-phenylacetyl cadaverine
| Internal ID | 5e82553a-37af-4940-bf24-18f78a35c5c0 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylacetamides |
| IUPAC Name | N-(5-acetamidopentyl)-2-phenylacetamide |
| SMILES (Canonical) | CC(=O)NCCCCCNC(=O)CC1=CC=CC=C1 |
| SMILES (Isomeric) | CC(=O)NCCCCCNC(=O)CC1=CC=CC=C1 |
| InChI | InChI=1S/C15H22N2O2/c1-13(18)16-10-6-3-7-11-17-15(19)12-14-8-4-2-5-9-14/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,16,18)(H,17,19) |
| InChI Key | HWDSOMYWLHLSRI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22N2O2 |
| Molecular Weight | 262.35 g/mol |
| Exact Mass | 262.168127949 g/mol |
| Topological Polar Surface Area (TPSA) | 58.20 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9742 | 97.42% |
| Caco-2 | + | 0.6058 | 60.58% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6626 | 66.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9352 | 93.52% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7319 | 73.19% |
| P-glycoprotein inhibitior | - | 0.9036 | 90.36% |
| P-glycoprotein substrate | - | 0.6169 | 61.69% |
| CYP3A4 substrate | - | 0.5781 | 57.81% |
| CYP2C9 substrate | + | 0.5385 | 53.85% |
| CYP2D6 substrate | - | 0.8112 | 81.12% |
| CYP3A4 inhibition | - | 0.6823 | 68.23% |
| CYP2C9 inhibition | - | 0.8944 | 89.44% |
| CYP2C19 inhibition | - | 0.7356 | 73.56% |
| CYP2D6 inhibition | - | 0.8181 | 81.81% |
| CYP1A2 inhibition | - | 0.8177 | 81.77% |
| CYP2C8 inhibition | - | 0.8864 | 88.64% |
| CYP inhibitory promiscuity | - | 0.9052 | 90.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6933 | 69.33% |
| Eye corrosion | - | 0.9675 | 96.75% |
| Eye irritation | - | 0.9346 | 93.46% |
| Skin irritation | - | 0.8014 | 80.14% |
| Skin corrosion | - | 0.9460 | 94.60% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4084 | 40.84% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9261 | 92.61% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5676 | 56.76% |
| Acute Oral Toxicity (c) | III | 0.7631 | 76.31% |
| Estrogen receptor binding | - | 0.5866 | 58.66% |
| Androgen receptor binding | - | 0.6213 | 62.13% |
| Thyroid receptor binding | + | 0.5369 | 53.69% |
| Glucocorticoid receptor binding | - | 0.7544 | 75.44% |
| Aromatase binding | - | 0.5632 | 56.32% |
| PPAR gamma | + | 0.5513 | 55.13% |
| Honey bee toxicity | - | 0.9855 | 98.55% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.4294 | 42.94% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.92% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.09% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.08% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.10% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.52% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.05% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.83% | 95.50% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 84.43% | 93.81% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.06% | 95.56% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 81.73% | 96.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 56953619 |
| LOTUS | LTS0268201 |
| wikiData | Q77559730 |