2-amino-4,7-dihydroxypteridine-6-carboxylic acid

Details

• Internal ID: 2fc4e3da-95ee-4d12-9273-e3d13466174f
• Taxonomy: Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives > Pterin carboxylates
• IUPAC Name: 2-amino-4,7-dihydroxypteridine-6-carboxylic acid
• InChI: InChI=1S/C7H5N5O4/c8-7-11-3-1(4(13)12-7)9-2(6(15)16)5(14)10-3/h(H,15,16)(H4,8,10,11,12,13,14)
• InChI Key: WFICTSPBINOLJT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₅N₅O₄
• Molecular Weight: 223.15 g/mol
• Exact Mass: 223.03415366 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): -0.89
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9573	95.73%
Caco-2	-	0.8366	83.66%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4325	43.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9530	95.30%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9389	93.89%
P-glycoprotein inhibitior	-	0.9573	95.73%
P-glycoprotein substrate	-	0.9465	94.65%
CYP3A4 substrate	-	0.6934	69.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9008	90.08%
CYP3A4 inhibition	-	0.9287	92.87%
CYP2C9 inhibition	-	0.9603	96.03%
CYP2C19 inhibition	-	0.9088	90.88%
CYP2D6 inhibition	-	0.9345	93.45%
CYP1A2 inhibition	+	0.5549	55.49%
CYP2C8 inhibition	-	0.9317	93.17%
CYP inhibitory promiscuity	-	0.9845	98.45%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8726	87.26%
Carcinogenicity (trinary)	Non-required	0.7195	71.95%
Eye corrosion	-	0.9929	99.29%
Eye irritation	+	0.7842	78.42%
Skin irritation	-	0.8074	80.74%
Skin corrosion	-	0.9689	96.89%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7867	78.67%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.9126	91.26%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.7738	77.38%
Acute Oral Toxicity (c)	III	0.5116	51.16%
Estrogen receptor binding	-	0.5278	52.78%
Androgen receptor binding	-	0.7847	78.47%
Thyroid receptor binding	-	0.5388	53.88%
Glucocorticoid receptor binding	+	0.5942	59.42%
Aromatase binding	+	0.6214	62.14%
PPAR gamma	+	0.7056	70.56%
Honey bee toxicity	-	0.9072	90.72%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.5486	54.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.21%	99.23%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.54%	83.57%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.13%	94.42%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.42%	94.45%
CHEMBL1881	P43116	Prostanoid EP2 receptor	80.29%	93.00%

Plants that contains it

• Litsea verticillata

Cross-Links

• PubChem: 5318687
• NPASS: NPC102078