L-Aminohexanoate

Details

• Internal ID: 357625cb-4683-459f-bc67-a0e3d68eae6c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
• IUPAC Name: (2S)-2-azaniumylhexanoate
• SMILES (Canonical): CCCCC(C(=O)[O-])[NH3+]
• SMILES (Isomeric): CCCC[C@@H](C(=O)[O-])[NH3+]
• InChI: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
• InChI Key: LRQKBLKVPFOOQJ-YFKPBYRVSA-N
• Popularity: 22 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₃NO₂
• Molecular Weight: 131.17 g/mol
• Exact Mass: 131.094628657 g/mol
• Topological Polar Surface Area (TPSA): 67.80 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -1.46
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• S-2-aminohexanoic acid
• L-norleucine zwitterion
• (2S)-2-ammoniohexanoate
• CHEBI:58455
• L-2-aminohexanoic acid zwitterion

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9886	98.86%
Caco-2	-	0.7185	71.85%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.5589	55.89%
OATP2B1 inhibitior	-	0.8402	84.02%
OATP1B1 inhibitior	+	0.9363	93.63%
OATP1B3 inhibitior	+	0.9228	92.28%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9395	93.95%
P-glycoprotein inhibitior	-	0.9892	98.92%
P-glycoprotein substrate	-	0.8777	87.77%
CYP3A4 substrate	-	0.6625	66.25%
CYP2C9 substrate	-	0.5936	59.36%
CYP2D6 substrate	-	0.8406	84.06%
CYP3A4 inhibition	-	0.9679	96.79%
CYP2C9 inhibition	-	0.8993	89.93%
CYP2C19 inhibition	-	0.8804	88.04%
CYP2D6 inhibition	-	0.8623	86.23%
CYP1A2 inhibition	-	0.5109	51.09%
CYP2C8 inhibition	-	0.9878	98.78%
CYP inhibitory promiscuity	-	0.8875	88.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6700	67.00%
Carcinogenicity (trinary)	Non-required	0.6958	69.58%
Eye corrosion	-	0.6554	65.54%
Eye irritation	-	0.5060	50.60%
Skin irritation	+	0.5416	54.16%
Skin corrosion	+	0.8661	86.61%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7583	75.83%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.5676	56.76%
skin sensitisation	-	0.8666	86.66%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.6458	64.58%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.5652	56.52%
Acute Oral Toxicity (c)	III	0.5398	53.98%
Estrogen receptor binding	-	0.9121	91.21%
Androgen receptor binding	-	0.7859	78.59%
Thyroid receptor binding	-	0.8746	87.46%
Glucocorticoid receptor binding	-	0.8747	87.47%
Aromatase binding	-	0.9297	92.97%
PPAR gamma	-	0.8589	85.89%
Honey bee toxicity	-	0.9858	98.58%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.5000	50.00%

Targets

Proven Targets:

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	94.40%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.11%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.76%	92.86%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.50%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.59%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.84%	96.95%
CHEMBL1907	P15144	Aminopeptidase N	85.78%	93.31%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.07%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.02%	91.81%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.78%	85.94%

Plants that contains it

• Pogostemon cablin

Cross-Links

• PubChem: 6991974
• NPASS: NPC188825