3-Methyluracil

Details

• Internal ID: ee88b195-4b39-411d-9b11-4a7f39c85124
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Pyrimidones
• IUPAC Name: 3-methyl-1H-pyrimidine-2,4-dione
• InChI: InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)
• InChI Key: VPLZGVOSFFCKFC-UHFFFAOYSA-N
• Popularity: 118 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₆N₂O₂
• Molecular Weight: 126.11 g/mol
• Exact Mass: 126.042927438 g/mol
• Topological Polar Surface Area (TPSA): 49.40 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): -0.93
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 608-34-4
• CHEBI:74732
• DTXSID30878779
• RefChem:504374
• DTXCID101016811
• 3-methylpyrimidine-2,4(1H,3H)-dione
• 3-methyl-1H-pyrimidine-2,4-dione
• 2,4(1H,3H)-Pyrimidinedione, 3-methyl-
• MFCD00038014
• 3-MeU
• 27942-00-3
• 3-methyl-2,4(1H,3H)-pyrimidinedione
• Uracil, methyl-
• 3-methyl-1,3-dihydropyrimidine-2,4-dione
• Methyl-2,4(1H,3H)-pyrimidinedione
• NSC 45626
• 2,4(1H,3H)-Pyrimidinedione, methyl-
• SCHEMBL40761
• SCHEMBL546129
• SCHEMBL13242249
• SCHEMBL14861132
• SCHEMBL18007208
• SCHEMBL18007213
• 2,4-Dihydroxy-3-methylpyrimidine
• VPLZGVOSFFCKFC-UHFFFAOYSA-N
• NSC45626
• 2,3H)-Pyrimidinedione, 3-methyl-
• NSC-45626
• SBB004255
• AKOS002304012
• AKOS003348643
• FM08041
• SB57470
• 2-hydroxy-3-methylpyrimidin-4(3H)-one
• 3-methylpyrimidine-2,4(1H, 3H)-dione
• AS-47233
• SY046017
• pyrimidine-2,4(1H,3H)-dione, 3-methyl-
• CS-0199452
• ST45025089
• EN300-297986
• F12763
• 2-hydroxy-3-methyl-4-oxo-3,4-dihydropyrimidine
• AC-907/25014072
• F457725
• 3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• Q15632765
• Z2588063529
• InChI=1/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9822	98.22%
Caco-2	-	0.5942	59.42%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8211	82.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9687	96.87%
OATP1B3 inhibitior	+	0.9547	95.47%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9601	96.01%
P-glycoprotein inhibitior	-	0.9879	98.79%
P-glycoprotein substrate	-	0.9690	96.90%
CYP3A4 substrate	-	0.7082	70.82%
CYP2C9 substrate	-	0.6229	62.29%
CYP2D6 substrate	-	0.8849	88.49%
CYP3A4 inhibition	-	0.9826	98.26%
CYP2C9 inhibition	-	0.9613	96.13%
CYP2C19 inhibition	-	0.9807	98.07%
CYP2D6 inhibition	-	0.9745	97.45%
CYP1A2 inhibition	-	0.9384	93.84%
CYP2C8 inhibition	-	0.9960	99.60%
CYP inhibitory promiscuity	-	0.9938	99.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6182	61.82%
Eye corrosion	-	0.9764	97.64%
Eye irritation	+	0.8860	88.60%
Skin irritation	-	0.8069	80.69%
Skin corrosion	-	0.9586	95.86%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7933	79.33%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.9281	92.81%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6568	65.68%
Acute Oral Toxicity (c)	IV	0.6203	62.03%
Estrogen receptor binding	-	0.9600	96.00%
Androgen receptor binding	-	0.6968	69.68%
Thyroid receptor binding	-	0.7534	75.34%
Glucocorticoid receptor binding	-	0.7944	79.44%
Aromatase binding	-	0.8745	87.45%
PPAR gamma	-	0.9126	91.26%
Honey bee toxicity	-	0.9755	97.55%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	-	0.9034	90.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.17%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.58%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.66%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.28%	93.40%
CHEMBL4208	P20618	Proteasome component C5	81.12%	90.00%
CHEMBL255	P29275	Adenosine A2b receptor	80.47%	98.59%

Plants that contains it

• Crinum asiaticum

Cross-Links

• PubChem: 79066
• NPASS: NPC273345