N-Methyl-L-histidine
| Internal ID | 60f83664-7997-4bca-ba9e-1c079e789163 |
| 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)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid |
| SMILES (Canonical) | CNC(CC1=CN=CN1)C(=O)O |
| SMILES (Isomeric) | CN[C@@H](CC1=CN=CN1)C(=O)O |
| InChI | InChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 |
| InChI Key | CYZKJBZEIFWZSR-LURJTMIESA-N |
| Popularity | 1,608 references in papers |
| Molecular Formula | C7H11N3O2 |
| Molecular Weight | 169.18 g/mol |
| Exact Mass | 169.085126602 g/mol |
| Topological Polar Surface Area (TPSA) | 78.00 Ų |
| XlogP | -2.70 |
| Atomic LogP (AlogP) | -0.38 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 24886-03-1 |
| (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid |
| 2PJ8BJ33SA |
| DTXSID20179585 |
| RefChem:1091912 |
| DTXCID80102076 |
| (2S)-3-(1H-imidazol-5-yl)-2-(methylazaniumyl)propanoate |
| 246-513-5 |
| Methylhistidine |
| Nalpha-Methylhistidine |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9832 | 98.32% |
| Caco-2 | - | 0.5946 | 59.46% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4501 | 45.01% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.6867 | 68.67% |
| OATP1B3 inhibitior | + | 0.9476 | 94.76% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9165 | 91.65% |
| P-glycoprotein inhibitior | - | 0.9892 | 98.92% |
| P-glycoprotein substrate | - | 0.8986 | 89.86% |
| CYP3A4 substrate | - | 0.6923 | 69.23% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.8076 | 80.76% |
| CYP3A4 inhibition | - | 0.8545 | 85.45% |
| CYP2C9 inhibition | - | 0.9450 | 94.50% |
| CYP2C19 inhibition | - | 0.9387 | 93.87% |
| CYP2D6 inhibition | - | 0.9517 | 95.17% |
| CYP1A2 inhibition | - | 0.9395 | 93.95% |
| CYP2C8 inhibition | - | 0.8700 | 87.00% |
| CYP inhibitory promiscuity | - | 0.9773 | 97.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.7176 | 71.76% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.6707 | 67.07% |
| Skin irritation | - | 0.6950 | 69.50% |
| Skin corrosion | - | 0.8696 | 86.96% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7605 | 76.05% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6349 | 63.49% |
| skin sensitisation | - | 0.9106 | 91.06% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7498 | 74.98% |
| Acute Oral Toxicity (c) | III | 0.6158 | 61.58% |
| Estrogen receptor binding | - | 0.9201 | 92.01% |
| Androgen receptor binding | - | 0.7668 | 76.68% |
| Thyroid receptor binding | - | 0.8893 | 88.93% |
| Glucocorticoid receptor binding | - | 0.8161 | 81.61% |
| Aromatase binding | - | 0.7318 | 73.18% |
| PPAR gamma | - | 0.8143 | 81.43% |
| Honey bee toxicity | - | 0.9238 | 92.38% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7974 | 79.74% |
| Fish aquatic toxicity | - | 0.9275 | 92.75% |
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 | 96.92% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.14% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.25% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.44% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.23% | 94.45% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.92% | 92.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.60% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.89% | 85.14% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.99% | 81.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.02% | 98.59% |
| CHEMBL4296013 | Q5VWK5 | Interleukin-23 receptor | 81.22% | 88.00% |
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 | 90638 |
| LOTUS | LTS0245470 |
| wikiData | Q27104773 |