(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methyl phosphono hydrogen phosphate

Details

• Internal ID: 687a59e9-2643-4142-9c94-f1badd3af607
• Taxonomy: Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives
• IUPAC Name: (2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methyl phosphono hydrogen phosphate
• SMILES (Canonical): C1C(=NC2=C(N1)NC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O
• SMILES (Isomeric): C1C(=NC2=C(N1)NC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)
• InChI Key: FCQGJGLSOWZZON-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₁N₅O₈P₂
• Molecular Weight: 355.14 g/mol
• Exact Mass: 355.00828632 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: -4.20
• Atomic LogP (AlogP): -0.92
• H-Bond Acceptor: 9
• H-Bond Donor: 6
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8215	82.15%
Caco-2	-	0.8530	85.30%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.4309	43.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9528	95.28%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9211	92.11%
P-glycoprotein inhibitior	-	0.8314	83.14%
P-glycoprotein substrate	-	0.6037	60.37%
CYP3A4 substrate	+	0.5428	54.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8859	88.59%
CYP3A4 inhibition	-	0.6681	66.81%
CYP2C9 inhibition	-	0.8284	82.84%
CYP2C19 inhibition	-	0.7957	79.57%
CYP2D6 inhibition	-	0.8771	87.71%
CYP1A2 inhibition	-	0.7418	74.18%
CYP2C8 inhibition	-	0.7389	73.89%
CYP inhibitory promiscuity	-	0.9512	95.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6247	62.47%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.9021	90.21%
Skin irritation	-	0.7653	76.53%
Skin corrosion	-	0.9273	92.73%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7840	78.40%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.6106	61.06%
skin sensitisation	-	0.8379	83.79%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.6773	67.73%
Acute Oral Toxicity (c)	III	0.5680	56.80%
Estrogen receptor binding	+	0.6612	66.12%
Androgen receptor binding	+	0.5476	54.76%
Thyroid receptor binding	+	0.7119	71.19%
Glucocorticoid receptor binding	-	0.4840	48.40%
Aromatase binding	+	0.5348	53.48%
PPAR gamma	+	0.7393	73.93%
Honey bee toxicity	-	0.6879	68.79%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6050	60.50%
Fish aquatic toxicity	-	0.7332	73.32%

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	94.99%	96.09%
CHEMBL1952	P04818	Thymidylate synthase	91.85%	93.53%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	89.05%	94.01%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.72%	93.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.01%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.96%	91.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.51%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.32%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.57%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.12%	99.23%
CHEMBL255	P29275	Adenosine A2b receptor	84.81%	98.59%
CHEMBL1929	P47989	Xanthine dehydrogenase	83.94%	96.12%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.11%	97.53%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 666
• LOTUS: LTS0109756
• wikiData: Q4596859