L-ornithinium(2+)

Details

• Internal ID: 5c06a559-a08d-4eeb-88f5-372d30af3a95
• 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: [(1S)-4-azaniumyl-1-carboxybutyl]azanium
• SMILES (Canonical): C(CC(C(=O)O)[NH3+])C[NH3+]
• SMILES (Isomeric): C(C[C@@H](C(=O)O)[NH3+])C[NH3+]
• InChI: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2/t4-/m0/s1
• InChI Key: AHLPHDHHMVZTML-BYPYZUCNSA-P
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₄N₂O₂+₂
• Molecular Weight: 134.18 g/mol
• Exact Mass: 134.105527694 g/mol
• Topological Polar Surface Area (TPSA): 92.60 Ų
• XlogP: -4.40
• Atomic LogP (AlogP): -2.30
• H-Bond Acceptor: 1
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• L-ornithinediium
• L-ornithine dication
• CHEBI:44667
• (1S)-1-carboxybutane-1,4-diaminium
• [(1S)-4-azaniumyl-1-carboxybutyl]azanium
• Q27120567

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7841	78.41%
Caco-2	-	0.8627	86.27%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.4652	46.52%
OATP2B1 inhibitior	-	0.8480	84.80%
OATP1B1 inhibitior	+	0.9509	95.09%
OATP1B3 inhibitior	+	0.9507	95.07%
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	-	0.9402	94.02%
CYP3A4 substrate	-	0.7061	70.61%
CYP2C9 substrate	+	0.5939	59.39%
CYP2D6 substrate	-	0.8050	80.50%
CYP3A4 inhibition	-	0.9670	96.70%
CYP2C9 inhibition	-	0.9518	95.18%
CYP2C19 inhibition	-	0.9554	95.54%
CYP2D6 inhibition	-	0.9665	96.65%
CYP1A2 inhibition	-	0.9423	94.23%
CYP2C8 inhibition	-	0.9910	99.10%
CYP inhibitory promiscuity	-	0.9913	99.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.7412	74.12%
Eye corrosion	-	0.9155	91.55%
Eye irritation	-	0.6411	64.11%
Skin irritation	-	0.6776	67.76%
Skin corrosion	-	0.5296	52.96%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7580	75.80%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.9232	92.32%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6441	64.41%
Acute Oral Toxicity (c)	III	0.5081	50.81%
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	-	0.9459	94.59%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	-	0.9564	95.64%

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	90.48%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.91%	99.17%
CHEMBL2581	P07339	Cathepsin D	83.30%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.90%	93.56%

Plants that contains it

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

Cross-Links

• PubChem: 449468
• NPASS: NPC93077