6-(2-hydroxypropanoyl)-4a,7-dihydro-1H-pteridine-2,4-dione

Details

• Internal ID: d47604be-dc57-4f3e-adcb-e0b18d88be56
• Taxonomy: Organoheterocyclic compounds > Pteridines and derivatives
• IUPAC Name: 6-(2-hydroxypropanoyl)-4a,7-dihydro-1H-pteridine-2,4-dione
• SMILES (Canonical): CC(C(=O)C1=NC2C(=NC1)NC(=O)NC2=O)O
• SMILES (Isomeric): CC(C(=O)C1=NC2C(=NC1)NC(=O)NC2=O)O
• InChI: InChI=1S/C9H10N4O4/c1-3(14)6(15)4-2-10-7-5(11-4)8(16)13-9(17)12-7/h3,5,14H,2H2,1H3,(H2,10,12,13,16,17)
• InChI Key: PBOYABLKUPLHMP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀N₄O₄
• Molecular Weight: 238.20 g/mol
• Exact Mass: 238.07020481 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: -2.00
• Atomic LogP (AlogP): -2.00
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8984	89.84%
Caco-2	-	0.7546	75.46%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6085	60.85%
OATP2B1 inhibitior	-	0.8615	86.15%
OATP1B1 inhibitior	+	0.9299	92.99%
OATP1B3 inhibitior	+	0.9440	94.40%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8552	85.52%
P-glycoprotein inhibitior	-	0.9599	95.99%
P-glycoprotein substrate	-	0.7957	79.57%
CYP3A4 substrate	+	0.5178	51.78%
CYP2C9 substrate	+	0.7861	78.61%
CYP2D6 substrate	-	0.8704	87.04%
CYP3A4 inhibition	-	0.9723	97.23%
CYP2C9 inhibition	-	0.8920	89.20%
CYP2C19 inhibition	-	0.8694	86.94%
CYP2D6 inhibition	-	0.9242	92.42%
CYP1A2 inhibition	-	0.7896	78.96%
CYP2C8 inhibition	-	0.9407	94.07%
CYP inhibitory promiscuity	-	0.9747	97.47%
UGT catelyzed	+	0.6159	61.59%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6834	68.34%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.7852	78.52%
Skin irritation	-	0.7678	76.78%
Skin corrosion	-	0.9378	93.78%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6025	60.25%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.6467	64.67%
skin sensitisation	-	0.8591	85.91%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6926	69.26%
Acute Oral Toxicity (c)	III	0.5827	58.27%
Estrogen receptor binding	-	0.8336	83.36%
Androgen receptor binding	-	0.6103	61.03%
Thyroid receptor binding	-	0.4937	49.37%
Glucocorticoid receptor binding	-	0.7745	77.45%
Aromatase binding	-	0.5545	55.45%
PPAR gamma	-	0.7296	72.96%
Honey bee toxicity	-	0.8662	86.62%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.9431	94.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.65%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.86%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.97%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.24%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.25%	97.25%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.80%	90.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.36%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.56%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.49%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.57%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.40%	93.03%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.54%	93.04%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.42%	88.56%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.49%	95.71%

Plants that contains it

• Thalictrum foliolosum
• Zanthoxylum armatum

Cross-Links

• PubChem: 25200994
• NPASS: NPC154351