2-amino-1H-pteridin-4-one

Details

• Internal ID: 99377eea-a5ce-43c8-8341-9cb0adc2383a
• Taxonomy: Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives
• IUPAC Name: 2-amino-1H-pteridin-4-one
• InChI: InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)
• InChI Key: HNXQXTQTPAJEJL-UHFFFAOYSA-N
• Popularity: 17 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₅N₅O
• Molecular Weight: 163.14 g/mol
• Exact Mass: 163.04940980 g/mol
• Topological Polar Surface Area (TPSA): 93.30 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -0.70
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	-	0.8373	83.73%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.4365	43.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9799	97.99%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8697	86.97%
P-glycoprotein inhibitior	-	0.9850	98.50%
P-glycoprotein substrate	-	0.8909	89.09%
CYP3A4 substrate	-	0.7406	74.06%
CYP2C9 substrate	-	0.6282	62.82%
CYP2D6 substrate	-	0.8871	88.71%
CYP3A4 inhibition	-	0.9607	96.07%
CYP2C9 inhibition	-	0.9346	93.46%
CYP2C19 inhibition	-	0.8286	82.86%
CYP2D6 inhibition	-	0.9627	96.27%
CYP1A2 inhibition	-	0.6558	65.58%
CYP2C8 inhibition	-	0.9403	94.03%
CYP inhibitory promiscuity	-	0.9377	93.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8823	88.23%
Carcinogenicity (trinary)	Non-required	0.6517	65.17%
Eye corrosion	-	0.9930	99.30%
Eye irritation	-	0.7433	74.33%
Skin irritation	-	0.6590	65.90%
Skin corrosion	-	0.9752	97.52%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7159	71.59%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.8250	82.50%
skin sensitisation	-	0.9237	92.37%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.6696	66.96%
Acute Oral Toxicity (c)	III	0.7052	70.52%
Estrogen receptor binding	-	0.7929	79.29%
Androgen receptor binding	-	0.7092	70.92%
Thyroid receptor binding	+	0.5742	57.42%
Glucocorticoid receptor binding	-	0.7608	76.08%
Aromatase binding	+	0.6247	62.47%
PPAR gamma	-	0.6427	64.27%
Honey bee toxicity	-	0.9295	92.95%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.8567	85.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	94.71%	85.30%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.07%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	92.82%	83.82%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	91.81%	95.72%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.61%	89.34%
CHEMBL308	P06493	Cyclin-dependent kinase 1	91.31%	91.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.30%	85.14%
CHEMBL1952	P04818	Thymidylate synthase	87.79%	93.53%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.09%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.99%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.23%	94.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.14%	96.00%
CHEMBL301	P24941	Cyclin-dependent kinase 2	84.63%	91.23%
CHEMBL4070	P19784	Casein kinase II alpha (prime)	84.34%	91.67%
CHEMBL288	Q08499	Phosphodiesterase 4D	81.83%	97.50%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.65%	94.42%
CHEMBL2535	P11166	Glucose transporter	81.17%	98.75%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	80.33%	95.48%
CHEMBL1937	Q92769	Histone deacetylase 2	80.05%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73000
• LOTUS: LTS0037410
• wikiData: Q386702