N-(2,5-Dioxo-4-imidazolidinyl)carbamic acid

Details

• Internal ID: 6417b141-cca4-4463-ad5f-b6789967dfea
• Taxonomy: Organoheterocyclic compounds > Azolidines > Imidazolidines > Hydantoins
• IUPAC Name: (2,5-dioxoimidazolidin-4-yl)carbamic acid
• SMILES (Canonical): C1(C(=O)NC(=O)N1)NC(=O)O
• SMILES (Isomeric): C1(C(=O)NC(=O)N1)NC(=O)O
• InChI: InChI=1S/C4H5N3O4/c8-2-1(6-4(10)11)5-3(9)7-2/h1,6H,(H,10,11)(H2,5,7,8,9)
• InChI Key: ZVPZUQFSFYTXRC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₅N₃O₄
• Molecular Weight: 159.10 g/mol
• Exact Mass: 159.02800565 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -1.58
• H-Bond Acceptor: 3
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6880	68.80%
Caco-2	-	0.8237	82.37%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5216	52.16%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.9494	94.94%
OATP1B3 inhibitior	+	0.9444	94.44%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9865	98.65%
P-glycoprotein inhibitior	-	0.9826	98.26%
P-glycoprotein substrate	-	0.9245	92.45%
CYP3A4 substrate	-	0.6361	63.61%
CYP2C9 substrate	+	0.6175	61.75%
CYP2D6 substrate	-	0.8524	85.24%
CYP3A4 inhibition	-	0.9300	93.00%
CYP2C9 inhibition	-	0.9543	95.43%
CYP2C19 inhibition	-	0.9401	94.01%
CYP2D6 inhibition	-	0.9208	92.08%
CYP1A2 inhibition	-	0.8552	85.52%
CYP2C8 inhibition	-	0.9489	94.89%
CYP inhibitory promiscuity	-	1.0000	100.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7943	79.43%
Carcinogenicity (trinary)	Non-required	0.7361	73.61%
Eye corrosion	-	0.9787	97.87%
Eye irritation	+	0.8927	89.27%
Skin irritation	-	0.7747	77.47%
Skin corrosion	-	0.9561	95.61%
Ames mutagenesis	-	0.7144	71.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.8952	89.52%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.7079	70.79%
skin sensitisation	-	0.8770	87.70%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.6060	60.60%
Acute Oral Toxicity (c)	III	0.5601	56.01%
Estrogen receptor binding	-	0.8038	80.38%
Androgen receptor binding	-	0.7428	74.28%
Thyroid receptor binding	-	0.8014	80.14%
Glucocorticoid receptor binding	-	0.6867	68.67%
Aromatase binding	-	0.7981	79.81%
PPAR gamma	-	0.8863	88.63%
Honey bee toxicity	-	0.9451	94.51%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.6819	68.19%

Targets

Proven Targets:

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	85.76%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.88%	85.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.82%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.12%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.34%	95.56%

Plants that contains it

• Tripterygium wilfordii

Cross-Links

• PubChem: 5316927
• NPASS: NPC242603