Uracil

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	ba8e8490-d5dd-4d6c-9fc9-582faa3f7a97
Taxonomy	Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Pyrimidones
IUPAC Name	1H-pyrimidine-2,4-dione
SMILES (Canonical)	C1=CNC(=O)NC1=O
SMILES (Isomeric)	C1=CNC(=O)NC1=O
InChI	InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
InChI Key	ISAKRJDGNUQOIC-UHFFFAOYSA-N
Popularity	32,233 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄H₄N₂O₂
Molecular Weight	112.09 g/mol
Exact Mass	112.027277375 g/mol
Topological Polar Surface Area (TPSA)	58.20 Å²
XlogP	-1.10
Atomic LogP (AlogP)	-0.94
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	0

Synonyms

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66-22-8

2,4-Dihydroxypyrimidine

2,4(1H,3H)-Pyrimidinedione

Pyrod

2,4-Pyrimidinediol

2,4-Dioxopyrimidine

pyrimidine-2,4(1H,3H)-dione

pyrimidine-2,4-diol

Hybar X

2,4-Pyrimidinedione

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9839	98.39%
Caco-2	-	0.9332	93.32%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6398	63.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9723	97.23%
OATP1B3 inhibitior	+	0.9537	95.37%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9490	94.90%
P-glycoprotein inhibitior	-	0.9908	99.08%
P-glycoprotein substrate	-	0.9756	97.56%
CYP3A4 substrate	-	0.7593	75.93%
CYP2C9 substrate	-	0.6667	66.67%
CYP2D6 substrate	-	0.8787	87.87%
CYP3A4 inhibition	-	0.9707	97.07%
CYP2C9 inhibition	-	0.9713	97.13%
CYP2C19 inhibition	-	0.9810	98.10%
CYP2D6 inhibition	-	0.9719	97.19%
CYP1A2 inhibition	-	0.7271	72.71%
CYP2C8 inhibition	-	0.9912	99.12%
CYP inhibitory promiscuity	-	0.9930	99.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8523	85.23%
Carcinogenicity (trinary)	Non-required	0.4937	49.37%
Eye corrosion	-	0.9812	98.12%
Eye irritation	+	0.9730	97.30%
Skin irritation	-	0.8831	88.31%
Skin corrosion	-	0.9617	96.17%
Ames mutagenesis	+	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8397	83.97%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.9013	90.13%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5070	50.70%
Acute Oral Toxicity (c)	IV	0.5831	58.31%
Estrogen receptor binding	-	0.9630	96.30%
Androgen receptor binding	-	0.9289	92.89%
Thyroid receptor binding	-	0.8033	80.33%
Glucocorticoid receptor binding	-	0.9167	91.67%
Aromatase binding	-	0.8705	87.05%
PPAR gamma	-	0.9264	92.64%
Honey bee toxicity	-	0.9171	91.71%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.9434	94.34%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL255	P29275	Adenosine A2b receptor	88.96%	98.59%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.72%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.32%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	86.91%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.71%	94.45%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Aconitum carmichaelii

Aconitum jaluense

Aconitum japonicum

Aconitum kusnezoffii

Aconitum volubile var. pubescens