2-amino-6-(1,2-dihydroxypropyl)-1,8-dihydropteridine-4,7-dione

Details

• Internal ID: 554bb08f-31fc-44d5-81be-d7befc197455
• Taxonomy: Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives > Biopterins and derivatives
• IUPAC Name: 2-amino-6-(1,2-dihydroxypropyl)-1,8-dihydropteridine-4,7-dione
• SMILES (Canonical): CC(C(C1=NC2=C(NC1=O)NC(=NC2=O)N)O)O
• SMILES (Isomeric): CC(C(C1=NC2=C(NC1=O)NC(=NC2=O)N)O)O
• InChI: InChI=1S/C9H11N5O4/c1-2(15)5(16)3-7(17)12-6-4(11-3)8(18)14-9(10)13-6/h2,5,15-16H,1H3,(H4,10,12,13,14,17,18)
• InChI Key: IZMMJLZUJAZKES-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₁N₅O₄
• Molecular Weight: 253.22 g/mol
• Exact Mass: 253.08110385 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: -2.40
• Atomic LogP (AlogP): -2.00
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9119	91.19%
Caco-2	-	0.8972	89.72%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4343	43.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9508	95.08%
OATP1B3 inhibitior	+	0.9521	95.21%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9065	90.65%
P-glycoprotein inhibitior	-	0.9475	94.75%
P-glycoprotein substrate	-	0.7520	75.20%
CYP3A4 substrate	-	0.6061	60.61%
CYP2C9 substrate	-	0.7867	78.67%
CYP2D6 substrate	-	0.8792	87.92%
CYP3A4 inhibition	-	0.9551	95.51%
CYP2C9 inhibition	-	0.9434	94.34%
CYP2C19 inhibition	-	0.9282	92.82%
CYP2D6 inhibition	-	0.9395	93.95%
CYP1A2 inhibition	-	0.8576	85.76%
CYP2C8 inhibition	-	0.9733	97.33%
CYP inhibitory promiscuity	-	0.9861	98.61%
UGT catelyzed	+	0.8159	81.59%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6768	67.68%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.6249	62.49%
Skin irritation	-	0.8181	81.81%
Skin corrosion	-	0.9570	95.70%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8628	86.28%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.6158	61.58%
skin sensitisation	-	0.9174	91.74%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.7758	77.58%
Acute Oral Toxicity (c)	III	0.5821	58.21%
Estrogen receptor binding	-	0.8569	85.69%
Androgen receptor binding	-	0.7609	76.09%
Thyroid receptor binding	-	0.6021	60.21%
Glucocorticoid receptor binding	-	0.6540	65.40%
Aromatase binding	+	0.5416	54.16%
PPAR gamma	-	0.6277	62.77%
Honey bee toxicity	-	0.9268	92.68%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.7191	71.91%

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	97.55%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.63%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.47%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.40%	94.45%
CHEMBL1929	P47989	Xanthine dehydrogenase	88.53%	96.12%
CHEMBL1937	Q92769	Histone deacetylase 2	87.03%	94.75%
CHEMBL2581	P07339	Cathepsin D	86.05%	98.95%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	84.24%	97.23%
CHEMBL2424504	P29375	Lysine-specific demethylase 5A	83.75%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.02%	95.56%

Plants that contains it

• Gastrodia elata

Cross-Links

• PubChem: 6325360
• NPASS: NPC10437