2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-7,8-dihydro-1H-pteridin-4-one

Details

• Internal ID: 1edd04ac-f1ec-468b-8097-e20162ecd5c6
• Taxonomy: Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives > Biopterins and derivatives
• IUPAC Name: 2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-7,8-dihydro-1H-pteridin-4-one
• InChI: InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1
• InChI Key: YQIFAMYNGGOTFB-XINAWCOVSA-N
• Popularity: 20 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₃N₅O₄
• Molecular Weight: 255.23 g/mol
• Exact Mass: 255.09675391 g/mol
• Topological Polar Surface Area (TPSA): 153.00 Ų
• XlogP: -3.30
• Atomic LogP (AlogP): -2.44
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9537	95.37%
Caco-2	-	0.9345	93.45%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Nucleus	0.6049	60.49%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.9609	96.09%
OATP1B3 inhibitior	+	0.9454	94.54%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9089	90.89%
P-glycoprotein inhibitior	-	0.9581	95.81%
P-glycoprotein substrate	-	0.6225	62.25%
CYP3A4 substrate	-	0.5613	56.13%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.8740	87.40%
CYP3A4 inhibition	-	0.8578	85.78%
CYP2C9 inhibition	-	0.9024	90.24%
CYP2C19 inhibition	-	0.8954	89.54%
CYP2D6 inhibition	-	0.9251	92.51%
CYP1A2 inhibition	-	0.8039	80.39%
CYP2C8 inhibition	-	0.9157	91.57%
CYP inhibitory promiscuity	-	0.9738	97.38%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6555	65.55%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.9223	92.23%
Skin irritation	-	0.7679	76.79%
Skin corrosion	-	0.9348	93.48%
Ames mutagenesis	-	0.6108	61.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.6914	69.14%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	-	0.5925	59.25%
skin sensitisation	-	0.8331	83.31%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6646	66.46%
Acute Oral Toxicity (c)	III	0.6195	61.95%
Estrogen receptor binding	-	0.5211	52.11%
Androgen receptor binding	-	0.5644	56.44%
Thyroid receptor binding	+	0.6657	66.57%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5163	51.63%
PPAR gamma	+	0.6213	62.13%
Honey bee toxicity	-	0.9325	93.25%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	-	0.9527	95.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.69%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.83%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.08%	85.14%
CHEMBL2581	P07339	Cathepsin D	90.54%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.72%	93.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.29%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.86%	94.45%
CHEMBL255	P29275	Adenosine A2b receptor	85.71%	98.59%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.42%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	82.81%	94.75%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	81.76%	95.48%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.16%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 65074
• LOTUS: LTS0025942
• wikiData: Q28487686