4-Hydroxy-5-(1,2,3,4-tetrahydroxybutyl)imidazolidin-2-one

Details

• Internal ID: 3879f862-4269-424e-8987-059cf95e486e
• Taxonomy: Organoheterocyclic compounds > Azolidines > Imidazolidines > Imidazolidinones
• IUPAC Name: 4-hydroxy-5-(1,2,3,4-tetrahydroxybutyl)imidazolidin-2-one
• SMILES (Canonical): C(C(C(C(C1C(NC(=O)N1)O)O)O)O)O
• SMILES (Isomeric): C(C(C(C(C1C(NC(=O)N1)O)O)O)O)O
• InChI: InChI=1S/C7H14N2O6/c10-1-2(11)4(12)5(13)3-6(14)9-7(15)8-3/h2-6,10-14H,1H2,(H2,8,9,15)
• InChI Key: NWQUMNKTNQQHPK-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄N₂O₆
• Molecular Weight: 222.20 g/mol
• Exact Mass: 222.08518617 g/mol
• Topological Polar Surface Area (TPSA): 142.00 Ų
• XlogP: -3.30
• Atomic LogP (AlogP): -3.94
• H-Bond Acceptor: 6
• H-Bond Donor: 7
• Rotatable Bonds: 4

Synonyms

• 1,2-Diamino-1,2-N,N'-carbonyl-1,2-dideoxyglucose hydrate
• 2-Imidazolidinone, 4-hydroxy-5-(1,2,3,4-tetrahydroxybutyl)-
• RefChem:906694
• CV-1
• 4-hydroxy-5-(1,2,3,4-tetrahydroxybutyl)imidazolidin-2-one
• Antibiotic CV-1
• DTXSID00910695
• CHEBI:222262
• 1-(2,5-Dihydroxy-4,5-dihydro-1H-imidazol-4-yl)butane-1,2,3,4-tetrol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7627	76.27%
Caco-2	-	0.9002	90.02%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6221	62.21%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.9531	95.31%
OATP1B3 inhibitior	+	0.9357	93.57%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9766	97.66%
P-glycoprotein inhibitior	-	0.9774	97.74%
P-glycoprotein substrate	-	0.8724	87.24%
CYP3A4 substrate	-	0.6306	63.06%
CYP2C9 substrate	-	0.7887	78.87%
CYP2D6 substrate	-	0.8146	81.46%
CYP3A4 inhibition	-	0.9813	98.13%
CYP2C9 inhibition	-	0.9605	96.05%
CYP2C19 inhibition	-	0.9615	96.15%
CYP2D6 inhibition	-	0.9470	94.70%
CYP1A2 inhibition	-	0.8940	89.40%
CYP2C8 inhibition	-	0.9843	98.43%
CYP inhibitory promiscuity	-	0.9904	99.04%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.7123	71.23%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9869	98.69%
Skin irritation	-	0.7302	73.02%
Skin corrosion	-	0.9359	93.59%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7895	78.95%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.7445	74.45%
skin sensitisation	-	0.8314	83.14%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.4930	49.30%
Acute Oral Toxicity (c)	III	0.5963	59.63%
Estrogen receptor binding	-	0.7401	74.01%
Androgen receptor binding	-	0.8438	84.38%
Thyroid receptor binding	+	0.5157	51.57%
Glucocorticoid receptor binding	-	0.5309	53.09%
Aromatase binding	-	0.8047	80.47%
PPAR gamma	-	0.8251	82.51%
Honey bee toxicity	-	0.9164	91.64%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.9884	98.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.93%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.14%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.71%	97.09%
CHEMBL255	P29275	Adenosine A2b receptor	84.59%	98.59%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.76%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.60%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.47%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.49%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 130105
• LOTUS: LTS0232482
• wikiData: Q82880651