2-amino-4-oxo-1H-pteridine-6-carboxylic acid

Details

• Internal ID: a8dfd85e-66bf-4cd1-b0f3-c4926c6cc2d2
• Taxonomy: Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives > Pterin carboxylates
• IUPAC Name: 2-amino-4-oxo-1H-pteridine-6-carboxylic acid
• SMILES (Canonical): C1=C(N=C2C(=N1)NC(=NC2=O)N)C(=O)O
• SMILES (Isomeric): C1=C(N=C2C(=N1)NC(=NC2=O)N)C(=O)O
• InChI: InChI=1S/C7H5N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1H,(H,14,15)(H3,8,9,11,12,13)
• InChI Key: QABAUCFGPWONOG-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₅N₅O₃
• Molecular Weight: 207.15 g/mol
• Exact Mass: 207.03923904 g/mol
• Topological Polar Surface Area (TPSA): 131.00 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -1.01
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9775	97.75%
Caco-2	-	0.8868	88.68%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5700	57.00%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9639	96.39%
OATP1B3 inhibitior	+	0.9497	94.97%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9340	93.40%
P-glycoprotein inhibitior	-	0.9790	97.90%
P-glycoprotein substrate	-	0.8818	88.18%
CYP3A4 substrate	-	0.6710	67.10%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9052	90.52%
CYP3A4 inhibition	-	0.9687	96.87%
CYP2C9 inhibition	-	0.9552	95.52%
CYP2C19 inhibition	-	0.9383	93.83%
CYP2D6 inhibition	-	0.9443	94.43%
CYP1A2 inhibition	-	0.8918	89.18%
CYP2C8 inhibition	-	0.9252	92.52%
CYP inhibitory promiscuity	-	0.9946	99.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8550	85.50%
Carcinogenicity (trinary)	Non-required	0.6502	65.02%
Eye corrosion	-	0.9929	99.29%
Eye irritation	+	0.6039	60.39%
Skin irritation	-	0.7896	78.96%
Skin corrosion	-	0.9712	97.12%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8704	87.04%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.6303	63.03%
skin sensitisation	-	0.9219	92.19%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6144	61.44%
Acute Oral Toxicity (c)	III	0.6434	64.34%
Estrogen receptor binding	-	0.7493	74.93%
Androgen receptor binding	-	0.7437	74.37%
Thyroid receptor binding	-	0.6909	69.09%
Glucocorticoid receptor binding	-	0.6250	62.50%
Aromatase binding	+	0.5245	52.45%
PPAR gamma	-	0.5751	57.51%
Honey bee toxicity	-	0.9705	97.05%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.5897	58.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.76%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.24%	99.23%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	91.41%	94.42%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.65%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.36%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.62%	90.17%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	85.52%	81.11%
CHEMBL1811	P34995	Prostanoid EP1 receptor	85.13%	95.71%
CHEMBL1881	P43116	Prostanoid EP2 receptor	83.62%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.29%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.83%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.57%	94.45%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.74%	92.29%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 70361
• NPASS: NPC144223
• LOTUS: LTS0038351
• wikiData: Q27161007