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N-Lauroyl-L-lysine

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 8dfd4ada-eea6-42aa-aeea-b09de02380a7
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids > N-acyl-L-alpha-amino acids
IUPAC Name (2S)-6-amino-2-(dodecanoylamino)hexanoic acid
SMILES (Canonical) CCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O
SMILES (Isomeric) CCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O
InChI InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-16(18(22)23)13-11-12-15-19/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23)/t16-/m0/s1
InChI Key PDQICKRFOKDJCH-INIZCTEOSA-N
Popularity 33 references in papers

Physical and Chemical Properties

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Molecular Formula C18H36N2O3
Molecular Weight 328.50 g/mol
Exact Mass 328.27259301 g/mol
Topological Polar Surface Area (TPSA) 92.40 Ų
XlogP 2.20
Atomic LogP (AlogP) 3.61
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 16

Synonyms

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Nalpha-Lauroyllysine
RefChem:1092240
N-Lauroyl-L-lysine
(S)-6-Amino-2-dodecanamidohexanoic acid
N-alpha-Lauroyl-L-lysine
C18H36N2O3
(2S)-6-amino-2-(dodecanoylamino)hexanoic acid
N6-Lauroyl-L-lysine;
Dodecanoyl-L-lysine
N-Lauroyl-Lys-OH
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of N-Lauroyl-L-lysine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8766 87.66%
Caco-2 - 0.7647 76.47%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6600 66.00%
OATP2B1 inhibitior - 0.8508 85.08%
OATP1B1 inhibitior + 0.9239 92.39%
OATP1B3 inhibitior + 0.9448 94.48%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.8550 85.50%
P-glycoprotein inhibitior - 0.8242 82.42%
P-glycoprotein substrate - 0.6708 67.08%
CYP3A4 substrate - 0.5967 59.67%
CYP2C9 substrate - 0.6464 64.64%
CYP2D6 substrate - 0.7983 79.83%
CYP3A4 inhibition - 0.8751 87.51%
CYP2C9 inhibition - 0.9283 92.83%
CYP2C19 inhibition - 0.9062 90.62%
CYP2D6 inhibition - 0.9223 92.23%
CYP1A2 inhibition - 0.8658 86.58%
CYP2C8 inhibition - 0.9396 93.96%
CYP inhibitory promiscuity - 0.9833 98.33%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6439 64.39%
Eye corrosion - 0.9767 97.67%
Eye irritation - 0.6725 67.25%
Skin irritation - 0.8717 87.17%
Skin corrosion - 0.9710 97.10%
Ames mutagenesis - 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4556 45.56%
Micronuclear - 0.6100 61.00%
Hepatotoxicity - 0.6652 66.52%
skin sensitisation - 0.9383 93.83%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity - 0.7000 70.00%
Mitochondrial toxicity - 0.8375 83.75%
Nephrotoxicity + 0.4815 48.15%
Acute Oral Toxicity (c) III 0.7562 75.62%
Estrogen receptor binding - 0.5572 55.72%
Androgen receptor binding - 0.7509 75.09%
Thyroid receptor binding + 0.6261 62.61%
Glucocorticoid receptor binding - 0.5745 57.45%
Aromatase binding - 0.6315 63.15%
PPAR gamma + 0.6374 63.74%
Honey bee toxicity - 0.9835 98.35%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.7445 74.45%
Fish aquatic toxicity + 0.6765 67.65%

Targets

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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
CHEMBL3060 Q9Y345 Glycine transporter 2 99.08% 99.17%
CHEMBL2581 P07339 Cathepsin D 97.29% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 95.15% 89.63%
CHEMBL4040 P28482 MAP kinase ERK2 95.15% 83.82%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.15% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.74% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.48% 97.29%
CHEMBL221 P23219 Cyclooxygenase-1 93.38% 90.17%
CHEMBL2973 O75116 Rho-associated protein kinase 2 92.54% 96.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.33% 93.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.81% 92.08%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.00% 97.21%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.59% 91.11%
CHEMBL2885 P07451 Carbonic anhydrase III 88.70% 87.45%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.56% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.43% 90.71%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 87.65% 92.29%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 86.94% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.22% 96.95%
CHEMBL1255126 O15151 Protein Mdm4 86.11% 90.20%
CHEMBL4581 P52732 Kinesin-like protein 1 85.11% 93.18%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.53% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.31% 96.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.46% 98.33%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 83.42% 97.23%
CHEMBL2514 O95665 Neurotensin receptor 2 83.10% 100.00%
CHEMBL3629 P68400 Casein kinase II alpha 82.94% 98.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.94% 100.00%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 82.71% 96.28%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.71% 92.86%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.19% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 80.82% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 80.61% 92.50%

Plants that contains it

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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.
There are no matching plants.

Cross-Links

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PubChem 9927445
LOTUS LTS0267888
wikiData Q76414812