1-[(3,4,5-Trihydroxyoxolan-2-yl)methyl]pyrimidine-2,4-dione

Details

• Internal ID: fe2083f9-85dd-40d2-9a58-956a1e8e262b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Pentoses
• IUPAC Name: 1-[(3,4,5-trihydroxyoxolan-2-yl)methyl]pyrimidine-2,4-dione
• SMILES (Canonical): C1=CN(C(=O)NC1=O)CC2C(C(C(O2)O)O)O
• SMILES (Isomeric): C1=CN(C(=O)NC1=O)CC2C(C(C(O2)O)O)O
• InChI: InChI=1S/C9H12N2O6/c12-5-1-2-11(9(16)10-5)3-4-6(13)7(14)8(15)17-4/h1-2,4,6-8,13-15H,3H2,(H,10,12,16)
• InChI Key: WGDUUQDYDIIBKT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂N₂O₆
• Molecular Weight: 244.20 g/mol
• Exact Mass: 244.06953611 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: -2.90
• Atomic LogP (AlogP): -3.02
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9019	90.19%
Caco-2	-	0.9126	91.26%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4297	42.97%
OATP2B1 inhibitior	-	0.8618	86.18%
OATP1B1 inhibitior	+	0.9322	93.22%
OATP1B3 inhibitior	+	0.9444	94.44%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9402	94.02%
P-glycoprotein inhibitior	-	0.9667	96.67%
P-glycoprotein substrate	-	0.9638	96.38%
CYP3A4 substrate	-	0.5685	56.85%
CYP2C9 substrate	-	0.5947	59.47%
CYP2D6 substrate	-	0.8689	86.89%
CYP3A4 inhibition	-	0.9749	97.49%
CYP2C9 inhibition	-	0.9385	93.85%
CYP2C19 inhibition	-	0.9002	90.02%
CYP2D6 inhibition	-	0.9157	91.57%
CYP1A2 inhibition	-	0.8985	89.85%
CYP2C8 inhibition	-	0.9316	93.16%
CYP inhibitory promiscuity	-	0.9538	95.38%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5470	54.70%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9409	94.09%
Skin irritation	-	0.7923	79.23%
Skin corrosion	-	0.9486	94.86%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6391	63.91%
Micronuclear	+	0.9500	95.00%
Hepatotoxicity	+	0.6095	60.95%
skin sensitisation	-	0.8826	88.26%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7412	74.12%
Acute Oral Toxicity (c)	III	0.5824	58.24%
Estrogen receptor binding	-	0.7892	78.92%
Androgen receptor binding	-	0.5822	58.22%
Thyroid receptor binding	-	0.6978	69.78%
Glucocorticoid receptor binding	-	0.7384	73.84%
Aromatase binding	-	0.8040	80.40%
PPAR gamma	-	0.5734	57.34%
Honey bee toxicity	-	0.9060	90.60%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	-	0.7545	75.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	96.15%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.13%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.18%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.88%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.09%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	83.22%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.89%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.47%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.40%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.01%	89.00%

Plants that contains it

• Cicer arietinum

Cross-Links

• PubChem: 162897185
• LOTUS: LTS0246592
• wikiData: Q105304414