3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyridazin-6-one

Details

• Internal ID: aaddeefa-0960-42a1-8504-c0ee14954a2f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyridazin-6-one
• InChI: InChI=1S/C10H14N2O7/c13-3-4-7(15)8(16)9(17)10(18-4)19-6-2-1-5(14)11-12-6/h1-2,4,7-10,13,15-17H,3H2,(H,11,14)
• InChI Key: JJTMJXAQWCCMHD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄N₂O₇
• Molecular Weight: 274.23 g/mol
• Exact Mass: 274.08010079 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: -2.50
• Atomic LogP (AlogP): -3.05
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7775	77.75%
Caco-2	-	0.9057	90.57%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7098	70.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9477	94.77%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8867	88.67%
P-glycoprotein inhibitior	-	0.9531	95.31%
P-glycoprotein substrate	-	0.9631	96.31%
CYP3A4 substrate	-	0.5415	54.15%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8699	86.99%
CYP3A4 inhibition	-	0.9581	95.81%
CYP2C9 inhibition	-	0.8959	89.59%
CYP2C19 inhibition	-	0.8415	84.15%
CYP2D6 inhibition	-	0.8799	87.99%
CYP1A2 inhibition	-	0.7914	79.14%
CYP2C8 inhibition	-	0.8697	86.97%
CYP inhibitory promiscuity	-	0.8513	85.13%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6704	67.04%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.8842	88.42%
Skin irritation	-	0.8077	80.77%
Skin corrosion	-	0.9490	94.90%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6447	64.47%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.7220	72.20%
skin sensitisation	-	0.8479	84.79%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.6013	60.13%
Acute Oral Toxicity (c)	III	0.6191	61.91%
Estrogen receptor binding	-	0.8656	86.56%
Androgen receptor binding	-	0.6813	68.13%
Thyroid receptor binding	-	0.6898	68.98%
Glucocorticoid receptor binding	-	0.5971	59.71%
Aromatase binding	-	0.7654	76.54%
PPAR gamma	-	0.6149	61.49%
Honey bee toxicity	-	0.8873	88.73%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7650	76.50%
Fish aquatic toxicity	-	0.8561	85.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.46%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.72%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.13%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.51%	94.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.40%	96.21%
CHEMBL2581	P07339	Cathepsin D	88.80%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.93%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.23%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.06%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.21%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.19%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	80.72%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.38%	95.89%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 155898110
• LOTUS: LTS0157916
• wikiData: Q105129900