Ribofuranosyl triazolone

Details

• Internal ID: 71d8be08-44a3-472d-aef1-47ba45ee89b4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
• IUPAC Name: 5-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-one
• InChI: InChI=1S/C7H9N3O5/c11-1-2-4(12)5(13)6(15-2)3-7(14)9-10-8-3/h2,4-6,11-13H,1H2/t2-,4-,5-,6?/m1/s1
• InChI Key: PXTSDFMJUSZFOD-HYVCQBOXSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₉N₃O₅
• Molecular Weight: 215.16 g/mol
• Exact Mass: 215.05422040 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -2.18
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6027	60.27%
Caco-2	-	0.9673	96.73%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7356	73.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8630	86.30%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9786	97.86%
P-glycoprotein inhibitior	-	0.9490	94.90%
P-glycoprotein substrate	-	0.9765	97.65%
CYP3A4 substrate	-	0.5801	58.01%
CYP2C9 substrate	-	0.8016	80.16%
CYP2D6 substrate	-	0.8659	86.59%
CYP3A4 inhibition	-	0.9771	97.71%
CYP2C9 inhibition	-	0.8962	89.62%
CYP2C19 inhibition	-	0.8809	88.09%
CYP2D6 inhibition	-	0.9352	93.52%
CYP1A2 inhibition	-	0.8354	83.54%
CYP2C8 inhibition	-	0.9649	96.49%
CYP inhibitory promiscuity	-	0.9828	98.28%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6126	61.26%
Eye corrosion	-	0.9828	98.28%
Eye irritation	-	0.8280	82.80%
Skin irritation	-	0.7576	75.76%
Skin corrosion	-	0.9218	92.18%
Ames mutagenesis	-	0.6170	61.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.8062	80.62%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.5163	51.63%
skin sensitisation	-	0.8141	81.41%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.6696	66.96%
Acute Oral Toxicity (c)	III	0.5885	58.85%
Estrogen receptor binding	-	0.6767	67.67%
Androgen receptor binding	-	0.7703	77.03%
Thyroid receptor binding	-	0.5466	54.66%
Glucocorticoid receptor binding	-	0.5371	53.71%
Aromatase binding	-	0.5727	57.27%
PPAR gamma	-	0.6996	69.96%
Honey bee toxicity	-	0.8954	89.54%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.9525	95.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.14%	91.11%
CHEMBL2581	P07339	Cathepsin D	85.54%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	85.43%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.21%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.54%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	81.21%	95.93%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.93%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54213860
• LOTUS: LTS0039380
• wikiData: Q105216386