Ctk2G2781

Details

• Internal ID: eb34ad56-3d7b-4745-8dd7-023b6a21c955
• Taxonomy: Organoheterocyclic compounds > Pteridines and derivatives
• IUPAC Name: 3-methyl-6-propanoyl-1H-pteridine-2,4-dione
• InChI: InChI=1S/C10H10N4O3/c1-3-6(15)5-4-11-8-7(12-5)9(16)14(2)10(17)13-8/h4H,3H2,1-2H3,(H,11,13,17)
• InChI Key: XWTLTWPJSITVET-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀N₄O₃
• Molecular Weight: 234.21 g/mol
• Exact Mass: 234.07529019 g/mol
• Topological Polar Surface Area (TPSA): 92.30 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -0.39
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 71014-16-9
• DTXSID20442483
• 3-methyl-6-(1-oxopropyl)-2,4(1h,3h)-pteridinedione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	-	0.6520	65.20%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7443	74.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9339	93.39%
OATP1B3 inhibitior	+	0.9482	94.82%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8530	85.30%
P-glycoprotein inhibitior	-	0.9651	96.51%
P-glycoprotein substrate	-	0.7743	77.43%
CYP3A4 substrate	-	0.5186	51.86%
CYP2C9 substrate	-	0.8426	84.26%
CYP2D6 substrate	-	0.8777	87.77%
CYP3A4 inhibition	-	0.8557	85.57%
CYP2C9 inhibition	-	0.6828	68.28%
CYP2C19 inhibition	-	0.6605	66.05%
CYP2D6 inhibition	-	0.9673	96.73%
CYP1A2 inhibition	+	0.7614	76.14%
CYP2C8 inhibition	-	0.8978	89.78%
CYP inhibitory promiscuity	-	0.8910	89.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6335	63.35%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9642	96.42%
Skin irritation	-	0.8544	85.44%
Skin corrosion	-	0.9635	96.35%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6059	60.59%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.9316	93.16%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7791	77.91%
Acute Oral Toxicity (c)	III	0.5494	54.94%
Estrogen receptor binding	-	0.7741	77.41%
Androgen receptor binding	-	0.6370	63.70%
Thyroid receptor binding	-	0.6249	62.49%
Glucocorticoid receptor binding	-	0.5314	53.14%
Aromatase binding	-	0.5578	55.78%
PPAR gamma	-	0.6589	65.89%
Honey bee toxicity	-	0.9685	96.85%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.8043	80.43%

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	98.04%	96.09%
CHEMBL255	P29275	Adenosine A2b receptor	95.67%	98.59%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.12%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	90.87%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.49%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.14%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.94%	97.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.57%	89.34%
CHEMBL221	P23219	Cyclooxygenase-1	87.14%	90.17%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.90%	94.42%
CHEMBL4208	P20618	Proteasome component C5	86.86%	90.00%
CHEMBL2581	P07339	Cathepsin D	86.54%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.46%	99.17%
CHEMBL1781	P11387	DNA topoisomerase I	81.72%	97.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10609713
• LOTUS: LTS0260753
• wikiData: Q82259781