6-(2-hydroxy-2-oxo-4H-1,3,2lambda5-dioxaphosphinin-6-yl)-1,3-dimethylpteridine-2,4-dione

Details

• Internal ID: c3bd3bf3-e3af-4ecd-a932-bb0ca36ea5f3
• Taxonomy: Organoheterocyclic compounds > Pteridines and derivatives
• IUPAC Name: 6-(2-hydroxy-2-oxo-4H-1,3,2lambda5-dioxaphosphinin-6-yl)-1,3-dimethylpteridine-2,4-dione
• SMILES (Canonical): CN1C2=NC=C(N=C2C(=O)N(C1=O)C)C3=CCOP(=O)(O3)O
• SMILES (Isomeric): CN1C2=NC=C(N=C2C(=O)N(C1=O)C)C3=CCOP(=O)(O3)O
• InChI: InChI=1S/C11H11N4O6P/c1-14-9-8(10(16)15(2)11(14)17)13-6(5-12-9)7-3-4-20-22(18,19)21-7/h3,5H,4H2,1-2H3,(H,18,19)
• InChI Key: CUHGHTIYYYJEGR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₁N₄O₆P
• Molecular Weight: 326.20 g/mol
• Exact Mass: 326.04162108 g/mol
• Topological Polar Surface Area (TPSA): 122.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -0.48
• H-Bond Acceptor: 9
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9617	96.17%
Caco-2	-	0.7793	77.93%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6519	65.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9429	94.29%
OATP1B3 inhibitior	+	0.9396	93.96%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5538	55.38%
P-glycoprotein inhibitior	-	0.8527	85.27%
P-glycoprotein substrate	-	0.7160	71.60%
CYP3A4 substrate	+	0.5793	57.93%
CYP2C9 substrate	-	0.5914	59.14%
CYP2D6 substrate	-	0.8839	88.39%
CYP3A4 inhibition	-	0.7641	76.41%
CYP2C9 inhibition	-	0.6380	63.80%
CYP2C19 inhibition	-	0.7284	72.84%
CYP2D6 inhibition	-	0.8702	87.02%
CYP1A2 inhibition	-	0.6414	64.14%
CYP2C8 inhibition	-	0.8408	84.08%
CYP inhibitory promiscuity	-	0.9476	94.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6106	61.06%
Eye corrosion	-	0.9814	98.14%
Eye irritation	-	0.9792	97.92%
Skin irritation	-	0.7888	78.88%
Skin corrosion	-	0.9357	93.57%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7474	74.74%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8672	86.72%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.6739	67.39%
Acute Oral Toxicity (c)	III	0.5774	57.74%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.5753	57.53%
Thyroid receptor binding	-	0.5268	52.68%
Glucocorticoid receptor binding	+	0.5880	58.80%
Aromatase binding	+	0.6023	60.23%
PPAR gamma	+	0.7014	70.14%
Honey bee toxicity	-	0.8920	89.20%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8253	82.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.84%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.84%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.34%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.34%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.03%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.97%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.76%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.48%	90.71%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.78%	96.77%
CHEMBL4040	P28482	MAP kinase ERK2	84.50%	83.82%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.12%	94.42%
CHEMBL4208	P20618	Proteasome component C5	80.87%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23427939
• LOTUS: LTS0084022
• wikiData: Q104970255