6-[(1S)-1-hydroxypropyl]-1,3-dimethylpteridine-2,4-dione

Details

• Internal ID: 7e49a5ec-7d1b-458b-aacf-b3e09529b69d
• Taxonomy: Organoheterocyclic compounds > Pteridines and derivatives
• IUPAC Name: 6-[(1S)-1-hydroxypropyl]-1,3-dimethylpteridine-2,4-dione
• SMILES (Canonical): CCC(C1=CN=C2C(=N1)C(=O)N(C(=O)N2C)C)O
• SMILES (Isomeric): CC[C@@H](C1=CN=C2C(=N1)C(=O)N(C(=O)N2C)C)O
• InChI: InChI=1S/C11H14N4O3/c1-4-7(16)6-5-12-9-8(13-6)10(17)15(3)11(18)14(9)2/h5,7,16H,4H2,1-3H3/t7-/m0/s1
• InChI Key: OQGVMPMESWPNQF-ZETCQYMHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄N₄O₃
• Molecular Weight: 250.25 g/mol
• Exact Mass: 250.10659032 g/mol
• Topological Polar Surface Area (TPSA): 86.60 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -0.53
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9935	99.35%
Caco-2	-	0.6937	69.37%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7111	71.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9229	92.29%
OATP1B3 inhibitior	+	0.9440	94.40%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8006	80.06%
P-glycoprotein inhibitior	-	0.9395	93.95%
P-glycoprotein substrate	-	0.8405	84.05%
CYP3A4 substrate	-	0.5329	53.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8592	85.92%
CYP3A4 inhibition	-	0.9358	93.58%
CYP2C9 inhibition	-	0.7832	78.32%
CYP2C19 inhibition	-	0.8726	87.26%
CYP2D6 inhibition	-	0.9467	94.67%
CYP1A2 inhibition	-	0.5072	50.72%
CYP2C8 inhibition	-	0.8885	88.85%
CYP inhibitory promiscuity	-	0.9253	92.53%
UGT catelyzed	+	0.5159	51.59%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.6007	60.07%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9720	97.20%
Skin irritation	-	0.8456	84.56%
Skin corrosion	-	0.9600	96.00%
Ames mutagenesis	-	0.5654	56.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5144	51.44%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	-	0.6072	60.72%
skin sensitisation	-	0.9184	91.84%
Respiratory toxicity	+	0.9222	92.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6677	66.77%
Acute Oral Toxicity (c)	III	0.5765	57.65%
Estrogen receptor binding	-	0.6826	68.26%
Androgen receptor binding	-	0.6915	69.15%
Thyroid receptor binding	-	0.4908	49.08%
Glucocorticoid receptor binding	-	0.6418	64.18%
Aromatase binding	-	0.5674	56.74%
PPAR gamma	-	0.6821	68.21%
Honey bee toxicity	-	0.9591	95.91%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.8039	80.39%

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	99.20%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.52%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.82%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.13%	94.00%
CHEMBL4040	P28482	MAP kinase ERK2	87.94%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.17%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.93%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.13%	90.71%
CHEMBL1781	P11387	DNA topoisomerase I	82.29%	97.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.01%	94.42%
CHEMBL3055	P50613	Cyclin-dependent kinase 7	81.50%	81.88%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.01%	96.67%
CHEMBL4208	P20618	Proteasome component C5	80.35%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10977869
• LOTUS: LTS0243496
• wikiData: Q105196785