Allantoin

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	be45b514-a2ff-4dd8-a39f-d34b3a343ab0
Taxonomy	Organoheterocyclic compounds > Azoles > Imidazoles
IUPAC Name	(2,5-dioxoimidazolidin-4-yl)urea
SMILES (Canonical)	C1(C(=O)NC(=O)N1)NC(=O)N
SMILES (Isomeric)	C1(C(=O)NC(=O)N1)NC(=O)N
InChI	InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
InChI Key	POJWUDADGALRAB-UHFFFAOYSA-N
Popularity	4,712 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄H₆N₄O₃
Molecular Weight	158.12 g/mol
Exact Mass	158.04399007 g/mol
Topological Polar Surface Area (TPSA)	113.00 Å²
XlogP	-2.20
Atomic LogP (AlogP)	-2.18
H-Bond Acceptor	3
H-Bond Donor	4
Rotatable Bonds	1

Synonyms

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97-59-6

5-Ureidohydantoin

Glyoxyldiureide

1-(2,5-dioxoimidazolidin-4-yl)urea

Cordianine

Glyoxyldiureid

Allantol

Sebical

Alantan

AVC/Dienestrolcream

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	+	0.9642	96.42%
Caco-2	-	0.8144	81.44%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.4297	42.97%
OATP2B1 inhibitior	-	0.8642	86.42%
OATP1B1 inhibitior	+	0.9673	96.73%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9836	98.36%
P-glycoprotein inhibitior	-	0.9756	97.56%
P-glycoprotein substrate	-	0.8582	85.82%
CYP3A4 substrate	-	0.6300	63.00%
CYP2C9 substrate	+	0.6325	63.25%
CYP2D6 substrate	-	0.8529	85.29%
CYP3A4 inhibition	-	0.9445	94.45%
CYP2C9 inhibition	-	0.9529	95.29%
CYP2C19 inhibition	-	0.9425	94.25%
CYP2D6 inhibition	-	0.9470	94.70%
CYP1A2 inhibition	-	0.9046	90.46%
CYP2C8 inhibition	-	0.9634	96.34%
CYP inhibitory promiscuity	-	0.9965	99.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8543	85.43%
Carcinogenicity (trinary)	Non-required	0.6942	69.42%
Eye corrosion	-	0.9678	96.78%
Eye irritation	+	0.5848	58.48%
Skin irritation	-	0.8722	87.22%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8082	80.82%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.7543	75.43%
skin sensitisation	-	0.9436	94.36%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6410	64.10%
Acute Oral Toxicity (c)	III	0.6002	60.02%
Estrogen receptor binding	-	0.7720	77.20%
Androgen receptor binding	-	0.7469	74.69%
Thyroid receptor binding	-	0.7160	71.60%
Glucocorticoid receptor binding	-	0.6809	68.09%
Aromatase binding	-	0.5591	55.91%
PPAR gamma	-	0.7495	74.95%
Honey bee toxicity	-	0.9195	91.95%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.9432	94.32%

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.96%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.57%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.60%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.76%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	83.23%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.99%	85.14%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.27%	94.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.12%	93.03%
CHEMBL340	P08684	Cytochrome P450 3A4	80.18%	91.19%

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.

Achyranthes bidentata

Allium tuberosum

Anchusa strigosa

Arabidopsis thaliana

Aristolochia chamissonis

Aristolochia contorta

Aristolochia cucurbitifolia

Aristolochia cymbifera

Aristolochia debilis

Aristolochia gigantea

Aristolochia kaempferi

Aristolochia kwangsiensis