N,N-dimethyl-L-histidine
| Internal ID | b4745f2a-204b-405b-8a7f-426afec9e42d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Histidine and derivatives |
| IUPAC Name | (2S)-2-(dimethylamino)-3-(1H-imidazol-5-yl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1 |
| InChI Key | IMOBSLOLPCWZKQ-ZETCQYMHSA-N |
| Popularity | 16 references in papers |
| Molecular Formula | C8H13N3O2 |
| Molecular Weight | 183.21 g/mol |
| Exact Mass | 183.100776666 g/mol |
| Topological Polar Surface Area (TPSA) | 69.20 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -0.03 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| N,N-Dimethyl-L-histidine |
| N,N-Dimethylhistidine |
| N,N-DIMETHYL-HIS-OH |
| L-Histidine, N,N-dimethyl- |
| (2S)-2-(dimethylamino)-3-(1H-imidazol-5-yl)propanoic acid |
| N,N-Dimethyl-histidine, HCl Hydrate |
| Nalpha,Nalpha-Dimethyl-L-histidine |
| (2S)-2-(dimethylamino)-3-(1H-imidazol-4-yl)propanoic acid |
| (S)-2-(Dimethylamino)-3-(1H-imidazol-4-yl)propanoic acid |
| N,N-Dimethyl-his |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | - | 0.5483 | 54.83% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.5610 | 56.10% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8139 | 81.39% |
| OATP1B3 inhibitior | + | 0.9438 | 94.38% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8864 | 88.64% |
| P-glycoprotein inhibitior | - | 0.9937 | 99.37% |
| P-glycoprotein substrate | - | 0.8999 | 89.99% |
| CYP3A4 substrate | - | 0.6572 | 65.72% |
| CYP2C9 substrate | - | 0.5799 | 57.99% |
| CYP2D6 substrate | - | 0.7423 | 74.23% |
| CYP3A4 inhibition | - | 0.8399 | 83.99% |
| CYP2C9 inhibition | - | 0.9489 | 94.89% |
| CYP2C19 inhibition | - | 0.9456 | 94.56% |
| CYP2D6 inhibition | - | 0.9340 | 93.40% |
| CYP1A2 inhibition | - | 0.9405 | 94.05% |
| CYP2C8 inhibition | - | 0.9399 | 93.99% |
| CYP inhibitory promiscuity | - | 0.9797 | 97.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6359 | 63.59% |
| Eye corrosion | - | 0.9709 | 97.09% |
| Eye irritation | - | 0.5783 | 57.83% |
| Skin irritation | - | 0.6796 | 67.96% |
| Skin corrosion | - | 0.8544 | 85.44% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7508 | 75.08% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6027 | 60.27% |
| skin sensitisation | - | 0.8978 | 89.78% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7424 | 74.24% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8577 | 85.77% |
| Acute Oral Toxicity (c) | III | 0.5646 | 56.46% |
| Estrogen receptor binding | - | 0.9513 | 95.13% |
| Androgen receptor binding | - | 0.7864 | 78.64% |
| Thyroid receptor binding | - | 0.8918 | 89.18% |
| Glucocorticoid receptor binding | - | 0.8221 | 82.21% |
| Aromatase binding | - | 0.8084 | 80.84% |
| PPAR gamma | - | 0.8052 | 80.52% |
| Honey bee toxicity | - | 0.9455 | 94.55% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8374 | 83.74% |
| Fish aquatic toxicity | - | 0.8606 | 86.06% |
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 | 97.96% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.42% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.36% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.55% | 90.20% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.87% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 440274 |
| LOTUS | LTS0213939 |
| wikiData | Q27458089 |