2-amino-6-[hydroxy-(2-hydroxy-2-oxo-1,3,2lambda5-dioxaphospholan-4-yl)methyl]-7,8-dihydro-3H-pteridin-4-one

Details

• Internal ID: 9dda828e-e710-46ab-8035-5ece361feaa9
• Taxonomy: Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives
• IUPAC Name: 2-amino-6-[hydroxy-(2-hydroxy-2-oxo-1,3,2lambda5-dioxaphospholan-4-yl)methyl]-7,8-dihydro-3H-pteridin-4-one
• InChI: InChI=1S/C9H12N5O6P/c10-9-13-7-5(8(16)14-9)12-3(1-11-7)6(15)4-2-19-21(17,18)20-4/h4,6,15H,1-2H2,(H,17,18)(H4,10,11,13,14,16)
• InChI Key: QXDMVWOCXHMTPE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂N₅O₆P
• Molecular Weight: 317.20 g/mol
• Exact Mass: 317.05252012 g/mol
• Topological Polar Surface Area (TPSA): 168.00 Ų
• XlogP: -3.40
• Atomic LogP (AlogP): -1.27
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8966	89.66%
Caco-2	-	0.8212	82.12%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.3578	35.78%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.9500	95.00%
OATP1B3 inhibitior	+	0.9408	94.08%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9140	91.40%
P-glycoprotein inhibitior	-	0.8915	89.15%
P-glycoprotein substrate	+	0.5396	53.96%
CYP3A4 substrate	+	0.5228	52.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8706	87.06%
CYP3A4 inhibition	-	0.8386	83.86%
CYP2C9 inhibition	-	0.8377	83.77%
CYP2C19 inhibition	-	0.8356	83.56%
CYP2D6 inhibition	-	0.8835	88.35%
CYP1A2 inhibition	-	0.7675	76.75%
CYP2C8 inhibition	-	0.8598	85.98%
CYP inhibitory promiscuity	-	0.9430	94.30%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5621	56.21%
Eye corrosion	-	0.9803	98.03%
Eye irritation	-	0.9587	95.87%
Skin irritation	-	0.7632	76.32%
Skin corrosion	-	0.9211	92.11%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8379	83.79%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.5016	50.16%
skin sensitisation	-	0.8254	82.54%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6144	61.44%
Acute Oral Toxicity (c)	III	0.5259	52.59%
Estrogen receptor binding	+	0.6773	67.73%
Androgen receptor binding	+	0.5996	59.96%
Thyroid receptor binding	+	0.6653	66.53%
Glucocorticoid receptor binding	-	0.4715	47.15%
Aromatase binding	+	0.6791	67.91%
PPAR gamma	+	0.5989	59.89%
Honey bee toxicity	-	0.7388	73.88%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.7687	76.87%

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	93.27%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.72%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.01%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.94%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.76%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.15%	99.23%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.96%	93.10%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	86.18%	95.48%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	84.87%	95.71%
CHEMBL2424504	P29375	Lysine-specific demethylase 5A	83.84%	99.23%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.25%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.21%	90.71%
CHEMBL1952	P04818	Thymidylate synthase	81.78%	93.53%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.77%	96.39%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.06%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162999647
• LOTUS: LTS0206430
• wikiData: Q105229546