L-Norvaline, 4-chloro-,(4S)-
| Internal ID | 037fc14e-b341-4be9-be90-00d326f4f74c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | (2S)-2-amino-4-chloropentanoic acid |
| SMILES (Canonical) | CC(CC(C(=O)O)N)Cl |
| SMILES (Isomeric) | CC(C[C@@H](C(=O)O)N)Cl |
| InChI | InChI=1S/C5H10ClNO2/c1-3(6)2-4(7)5(8)9/h3-4H,2,7H2,1H3,(H,8,9)/t3?,4-/m0/s1 |
| InChI Key | RGNIDFUXHFKULB-BKLSDQPFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C5H10ClNO2 |
| Molecular Weight | 151.59 g/mol |
| Exact Mass | 151.0400063 g/mol |
| Topological Polar Surface Area (TPSA) | 63.30 Ų |
| XlogP | -2.00 |
| Atomic LogP (AlogP) | 0.42 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| SCHEMBL3507890 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | - | 0.9322 | 93.22% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Lysosomes | 0.6938 | 69.38% |
| OATP2B1 inhibitior | - | 0.8407 | 84.07% |
| OATP1B1 inhibitior | + | 0.9549 | 95.49% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9106 | 91.06% |
| P-glycoprotein inhibitior | - | 0.9788 | 97.88% |
| P-glycoprotein substrate | - | 0.9515 | 95.15% |
| CYP3A4 substrate | - | 0.7783 | 77.83% |
| CYP2C9 substrate | - | 0.5888 | 58.88% |
| CYP2D6 substrate | - | 0.8095 | 80.95% |
| CYP3A4 inhibition | - | 0.8463 | 84.63% |
| CYP2C9 inhibition | - | 0.9290 | 92.90% |
| CYP2C19 inhibition | - | 0.9175 | 91.75% |
| CYP2D6 inhibition | - | 0.9186 | 91.86% |
| CYP1A2 inhibition | - | 0.7164 | 71.64% |
| CYP2C8 inhibition | - | 0.9941 | 99.41% |
| CYP inhibitory promiscuity | - | 0.9876 | 98.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.6887 | 68.87% |
| Eye corrosion | - | 0.9401 | 94.01% |
| Eye irritation | - | 0.8559 | 85.59% |
| Skin irritation | - | 0.6244 | 62.44% |
| Skin corrosion | + | 0.6626 | 66.26% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8693 | 86.93% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8994 | 89.94% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4593 | 45.93% |
| Acute Oral Toxicity (c) | III | 0.6438 | 64.38% |
| Estrogen receptor binding | - | 0.8005 | 80.05% |
| Androgen receptor binding | - | 0.8718 | 87.18% |
| Thyroid receptor binding | - | 0.8650 | 86.50% |
| Glucocorticoid receptor binding | - | 0.8601 | 86.01% |
| Aromatase binding | - | 0.8791 | 87.91% |
| PPAR gamma | - | 0.7835 | 78.35% |
| Honey bee toxicity | - | 0.9643 | 96.43% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.9200 | 92.00% |
| Fish aquatic toxicity | - | 0.6947 | 69.47% |
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 | 95.27% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.00% | 90.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 93.93% | 92.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.52% | 96.47% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.49% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.03% | 98.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.27% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.79% | 90.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.62% | 94.45% |
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 | 53471688 |
| LOTUS | LTS0166305 |
| wikiData | Q105235967 |