L-ornithinium(1+)

Details

• Internal ID: 8ab26a17-1eda-400e-b7c5-0c59b6d1ad7b
• 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: [(4S)-4-amino-4-carboxybutyl]azanium
• SMILES (Canonical): C(CC(C(=O)O)N)C[NH3+]
• SMILES (Isomeric): C(C[C@@H](C(=O)O)N)C[NH3+]
• InChI: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m0/s1
• InChI Key: AHLPHDHHMVZTML-BYPYZUCNSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₃N₂O₂+
• Molecular Weight: 133.17 g/mol
• Exact Mass: 133.097702662 g/mol
• Topological Polar Surface Area (TPSA): 91.00 Ų
• XlogP: -4.40
• Atomic LogP (AlogP): -1.58
• H-Bond Acceptor: 2
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• Q27120725

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8533	85.33%
Caco-2	-	0.8627	86.27%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.6574	65.74%
OATP2B1 inhibitior	-	0.8480	84.80%
OATP1B1 inhibitior	+	0.9670	96.70%
OATP1B3 inhibitior	+	0.9508	95.08%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9315	93.15%
P-glycoprotein inhibitior	-	0.9877	98.77%
P-glycoprotein substrate	-	0.9617	96.17%
CYP3A4 substrate	-	0.7424	74.24%
CYP2C9 substrate	+	0.5939	59.39%
CYP2D6 substrate	-	0.8050	80.50%
CYP3A4 inhibition	-	0.9516	95.16%
CYP2C9 inhibition	-	0.9556	95.56%
CYP2C19 inhibition	-	0.9574	95.74%
CYP2D6 inhibition	-	0.9723	97.23%
CYP1A2 inhibition	-	0.9585	95.85%
CYP2C8 inhibition	-	0.9911	99.11%
CYP inhibitory promiscuity	-	0.9940	99.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.6928	69.28%
Eye corrosion	-	0.9399	93.99%
Eye irritation	-	0.6411	64.11%
Skin irritation	-	0.7117	71.17%
Skin corrosion	+	0.5463	54.63%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7580	75.80%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.9244	92.44%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7702	77.02%
Acute Oral Toxicity (c)	IV	0.4974	49.74%
Estrogen receptor binding	-	0.9457	94.57%
Androgen receptor binding	-	0.8054	80.54%
Thyroid receptor binding	-	0.8572	85.72%
Glucocorticoid receptor binding	-	0.8513	85.13%
Aromatase binding	-	0.8893	88.93%
PPAR gamma	-	0.7297	72.97%
Honey bee toxicity	-	0.9712	97.12%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	-	0.9706	97.06%

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	94.51%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.77%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.86%	96.95%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	88.34%	92.29%
CHEMBL4040	P28482	MAP kinase ERK2	87.34%	83.82%
CHEMBL236	P41143	Delta opioid receptor	85.09%	99.35%
CHEMBL233	P35372	Mu opioid receptor	83.06%	97.93%
CHEMBL1795117	Q8TEK3	Histone-lysine N-methyltransferase, H3 lysine-79 specific	82.40%	93.56%
CHEMBL2581	P07339	Cathepsin D	82.23%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.68%	97.21%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.45%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.37%	93.56%
CHEMBL2514	O95665	Neurotensin receptor 2	80.77%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.60%	96.47%

Plants that contains it

• Allium sativum
• Angelica acutiloba
• Angelica gigas
• Angelica sinensis
• Lycium barbarum
• Lycium chinense

Cross-Links

• PubChem: 59565831
• NPASS: NPC282102