2,5-Diammoniopentanoate

Details

• Internal ID: c9a1b2d9-844f-4132-bcb9-9245e82019bd
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: 2,5-bis(azaniumyl)pentanoate
• SMILES (Canonical): C(CC(C(=O)[O-])[NH3+])C[NH3+]
• SMILES (Isomeric): C(CC(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+1
• InChI Key: AHLPHDHHMVZTML-UHFFFAOYSA-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): 95.40 Ų
• XlogP: -3.80
• Atomic LogP (AlogP): -3.63
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• ornithinium(1+)
• 2,5-Diaminopentanoate
• ornithinium
• ornithine monocation
• 2,5-bis(azaniumyl)pentanoate
• CHEBI:46912

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8992	89.92%
Caco-2	-	0.8627	86.27%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.4808	48.08%
OATP2B1 inhibitior	-	0.8480	84.80%
OATP1B1 inhibitior	+	0.9566	95.66%
OATP1B3 inhibitior	+	0.9493	94.93%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9315	93.15%
P-glycoprotein inhibitior	-	0.9877	98.77%
P-glycoprotein substrate	-	0.9266	92.66%
CYP3A4 substrate	-	0.6499	64.99%
CYP2C9 substrate	-	0.6049	60.49%
CYP2D6 substrate	-	0.8276	82.76%
CYP3A4 inhibition	-	0.9699	96.99%
CYP2C9 inhibition	-	0.9463	94.63%
CYP2C19 inhibition	-	0.9453	94.53%
CYP2D6 inhibition	-	0.9585	95.85%
CYP1A2 inhibition	-	0.9074	90.74%
CYP2C8 inhibition	-	0.9913	99.13%
CYP inhibitory promiscuity	-	0.9618	96.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.7204	72.04%
Eye corrosion	-	0.8329	83.29%
Eye irritation	-	0.6411	64.11%
Skin irritation	-	0.5997	59.97%
Skin corrosion	+	0.5588	55.88%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7580	75.80%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.9358	93.58%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.4718	47.18%
Acute Oral Toxicity (c)	III	0.5225	52.25%
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	-	0.8857	88.57%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.9453	94.53%

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	91.14%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.76%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	84.17%	83.82%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.96%	100.00%
CHEMBL2581	P07339	Cathepsin D	81.78%	98.95%

Plants that contains it

• Ageratum conyzoides
• Changium smyrnioides
• Ormosia hosiei
• Orobanche coerulescens

Cross-Links

• PubChem: 16755646
• NPASS: NPC292996