Erinacean

Details

• Internal ID: 6e1c1244-2025-4a5b-a0da-1a4fb0902c4a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives
• IUPAC Name: 3-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanoic acid
• InChI: InChI=1S/C8H9N5O3/c14-4(15)1-2-9-6-5-7(11-3-10-6)13-8(16)12-5/h3H,1-2H2,(H,14,15)(H3,9,10,11,12,13,16)
• InChI Key: RXGSEDHUXCWOJX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₉N₅O₃
• Molecular Weight: 223.19 g/mol
• Exact Mass: 223.07053917 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -0.47
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• CHEMBL503334
• RXGSEDHUXCWOJX-UHFFFAOYSA-
• InChI=1/C8H9N5O3/c14-4(15)1-2-9-6-5-7(11-3-10-6)13-8(16)12-5/h3H,1-2H2,(H,14,15)(H3,9,10,11,12,13,16)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9333	93.33%
Caco-2	-	0.7927	79.27%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4355	43.55%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.9417	94.17%
OATP1B3 inhibitior	+	0.9465	94.65%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9191	91.91%
P-glycoprotein inhibitior	-	0.9857	98.57%
P-glycoprotein substrate	-	0.8022	80.22%
CYP3A4 substrate	-	0.6682	66.82%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8684	86.84%
CYP3A4 inhibition	-	0.9668	96.68%
CYP2C9 inhibition	-	0.9105	91.05%
CYP2C19 inhibition	-	0.9269	92.69%
CYP2D6 inhibition	-	0.9252	92.52%
CYP1A2 inhibition	-	0.8992	89.92%
CYP2C8 inhibition	-	0.9182	91.82%
CYP inhibitory promiscuity	-	0.9630	96.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6517	65.17%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.5852	58.52%
Skin irritation	-	0.7948	79.48%
Skin corrosion	-	0.9459	94.59%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6666	66.66%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8796	87.96%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.8087	80.87%
Acute Oral Toxicity (c)	III	0.6642	66.42%
Estrogen receptor binding	-	0.6447	64.47%
Androgen receptor binding	-	0.5840	58.40%
Thyroid receptor binding	-	0.6280	62.80%
Glucocorticoid receptor binding	-	0.6306	63.06%
Aromatase binding	-	0.4833	48.33%
PPAR gamma	-	0.6133	61.33%
Honey bee toxicity	-	0.9715	97.15%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	-	0.7842	78.42%

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	95.54%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.57%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.28%	85.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.67%	89.34%
CHEMBL221	P23219	Cyclooxygenase-1	88.50%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.61%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.71%	99.23%
CHEMBL2581	P07339	Cathepsin D	85.68%	98.95%
CHEMBL2535	P11166	Glucose transporter	85.07%	98.75%
CHEMBL1781	P11387	DNA topoisomerase I	84.65%	97.00%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	82.76%	95.72%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.18%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10680590
• LOTUS: LTS0054319
• wikiData: Q105247020