6-[(2R)-butan-2-yl]-1-hydroxy-3-(2-methylpropyl)pyrazin-2-one

Details

• Internal ID: 44c67e58-d4c5-4482-b9f6-70f8f7df1bdb
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrazines
• IUPAC Name: 6-[(2R)-butan-2-yl]-1-hydroxy-3-(2-methylpropyl)pyrazin-2-one
• SMILES (Canonical): CCC(C)C1=CN=C(C(=O)N1O)CC(C)C
• SMILES (Isomeric): CC[C@@H](C)C1=CN=C(C(=O)N1O)CC(C)C
• InChI: InChI=1S/C12H20N2O2/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14(11)16/h7-9,16H,5-6H2,1-4H3/t9-/m1/s1
• InChI Key: IUZCDJYHMMWBBE-SECBINFHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀N₂O₂
• Molecular Weight: 224.30 g/mol
• Exact Mass: 224.152477885 g/mol
• Topological Polar Surface Area (TPSA): 52.90 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.19
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9521	95.21%
Caco-2	+	0.6355	63.55%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8252	82.52%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.9154	91.54%
OATP1B3 inhibitior	+	0.9409	94.09%
MATE1 inhibitior	-	0.5400	54.00%
OCT2 inhibitior	-	0.8067	80.67%
BSEP inhibitior	-	0.7415	74.15%
P-glycoprotein inhibitior	-	0.9424	94.24%
P-glycoprotein substrate	-	0.9042	90.42%
CYP3A4 substrate	-	0.6723	67.23%
CYP2C9 substrate	-	0.8008	80.08%
CYP2D6 substrate	-	0.8802	88.02%
CYP3A4 inhibition	-	0.9355	93.55%
CYP2C9 inhibition	-	0.8270	82.70%
CYP2C19 inhibition	-	0.7334	73.34%
CYP2D6 inhibition	-	0.8974	89.74%
CYP1A2 inhibition	-	0.6379	63.79%
CYP2C8 inhibition	-	0.9490	94.90%
CYP inhibitory promiscuity	-	0.8736	87.36%
UGT catelyzed	+	0.6159	61.59%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.5426	54.26%
Eye corrosion	-	0.9795	97.95%
Eye irritation	-	0.8742	87.42%
Skin irritation	-	0.7928	79.28%
Skin corrosion	-	0.9270	92.70%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4657	46.57%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.5950	59.50%
skin sensitisation	-	0.7821	78.21%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.5582	55.82%
Acute Oral Toxicity (c)	III	0.6394	63.94%
Estrogen receptor binding	-	0.6544	65.44%
Androgen receptor binding	-	0.7515	75.15%
Thyroid receptor binding	+	0.6375	63.75%
Glucocorticoid receptor binding	-	0.5866	58.66%
Aromatase binding	-	0.6054	60.54%
PPAR gamma	-	0.7767	77.67%
Honey bee toxicity	-	0.9669	96.69%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.5757	57.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.70%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.60%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.29%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.64%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.95%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.33%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.00%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	81.60%	94.73%

Plants that contains it

• Lonicera macrantha

Cross-Links

• PubChem: 28125532
• NPASS: NPC158985
• LOTUS: LTS0120963
• wikiData: Q105120934