1-hydroxy-6-[(2S)-2-hydroxybutan-2-yl]-3-(2-methylpropyl)pyrazin-2-one

Details

• Internal ID: 2b2aafb1-dc26-4c37-96af-5cc24b4fcd4c
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrazines
• IUPAC Name: 1-hydroxy-6-[(2S)-2-hydroxybutan-2-yl]-3-(2-methylpropyl)pyrazin-2-one
• SMILES (Canonical): CCC(C)(C1=CN=C(C(=O)N1O)CC(C)C)O
• SMILES (Isomeric): CC[C@@](C)(C1=CN=C(C(=O)N1O)CC(C)C)O
• InChI: InChI=1S/C12H20N2O3/c1-5-12(4,16)10-7-13-9(6-8(2)3)11(15)14(10)17/h7-8,16-17H,5-6H2,1-4H3/t12-/m0/s1
• InChI Key: ARNQMQXMJRUMRP-LBPRGKRZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀N₂O₃
• Molecular Weight: 240.30 g/mol
• Exact Mass: 240.14739250 g/mol
• Topological Polar Surface Area (TPSA): 73.10 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.30
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9302	93.02%
Caco-2	+	0.6414	64.14%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7026	70.26%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.9292	92.92%
OATP1B3 inhibitior	+	0.9387	93.87%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8567	85.67%
P-glycoprotein inhibitior	-	0.9520	95.20%
P-glycoprotein substrate	-	0.7874	78.74%
CYP3A4 substrate	-	0.5667	56.67%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8823	88.23%
CYP3A4 inhibition	-	0.8707	87.07%
CYP2C9 inhibition	-	0.7901	79.01%
CYP2C19 inhibition	-	0.7089	70.89%
CYP2D6 inhibition	-	0.8724	87.24%
CYP1A2 inhibition	-	0.7352	73.52%
CYP2C8 inhibition	-	0.9245	92.45%
CYP inhibitory promiscuity	-	0.8187	81.87%
UGT catelyzed	+	0.8159	81.59%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5435	54.35%
Eye corrosion	-	0.9806	98.06%
Eye irritation	-	0.6839	68.39%
Skin irritation	-	0.7905	79.05%
Skin corrosion	-	0.9277	92.77%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6476	64.76%
Micronuclear	+	0.5859	58.59%
Hepatotoxicity	+	0.6771	67.71%
skin sensitisation	-	0.8105	81.05%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.5701	57.01%
Acute Oral Toxicity (c)	III	0.5966	59.66%
Estrogen receptor binding	-	0.7068	70.68%
Androgen receptor binding	-	0.7815	78.15%
Thyroid receptor binding	+	0.6265	62.65%
Glucocorticoid receptor binding	-	0.5330	53.30%
Aromatase binding	-	0.6463	64.63%
PPAR gamma	-	0.6604	66.04%
Honey bee toxicity	-	0.9367	93.67%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.7192	71.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.14%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.04%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.31%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.59%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	90.66%	83.82%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	90.61%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	88.57%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.74%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.55%	86.33%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	83.89%	92.68%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.93%	90.93%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.29%	94.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.64%	90.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 92163809
• LOTUS: LTS0206801
• wikiData: Q104917445