(3S,6R)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)piperazine-2,5-dione

Details

• Internal ID: 2bb21280-c77e-47ef-9fd4-e9e0d71e1437
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (3S,6R)-3-[(2S)-butan-2-yl]-6-(2-methylpropyl)piperazine-2,5-dione
• SMILES (Canonical): CCC(C)C1C(=O)NC(C(=O)N1)CC(C)C
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N1)CC(C)C
• InChI: InChI=1S/C12H22N2O2/c1-5-8(4)10-12(16)13-9(6-7(2)3)11(15)14-10/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)/t8-,9+,10-/m0/s1
• InChI Key: CCMDAWLYCNFDFN-AEJSXWLSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂N₂O₂
• Molecular Weight: 226.32 g/mol
• Exact Mass: 226.168127949 g/mol
• Topological Polar Surface Area (TPSA): 58.20 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.06
• H-Bond Acceptor: 2
• 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	+	0.9845	98.45%
Caco-2	-	0.5293	52.93%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6317	63.17%
OATP2B1 inhibitior	-	0.8475	84.75%
OATP1B1 inhibitior	+	0.9014	90.14%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8568	85.68%
BSEP inhibitior	-	0.8443	84.43%
P-glycoprotein inhibitior	-	0.9004	90.04%
P-glycoprotein substrate	-	0.6048	60.48%
CYP3A4 substrate	-	0.6424	64.24%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.8630	86.30%
CYP3A4 inhibition	-	0.8748	87.48%
CYP2C9 inhibition	-	0.9303	93.03%
CYP2C19 inhibition	-	0.7872	78.72%
CYP2D6 inhibition	-	0.9528	95.28%
CYP1A2 inhibition	-	0.9262	92.62%
CYP2C8 inhibition	-	0.9779	97.79%
CYP inhibitory promiscuity	-	0.9604	96.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8213	82.13%
Carcinogenicity (trinary)	Non-required	0.6937	69.37%
Eye corrosion	-	0.9764	97.64%
Eye irritation	-	0.9058	90.58%
Skin irritation	-	0.7622	76.22%
Skin corrosion	-	0.8982	89.82%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6520	65.20%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.8745	87.45%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.6458	64.58%
Acute Oral Toxicity (c)	III	0.6285	62.85%
Estrogen receptor binding	-	0.5664	56.64%
Androgen receptor binding	-	0.7055	70.55%
Thyroid receptor binding	-	0.6865	68.65%
Glucocorticoid receptor binding	-	0.7588	75.88%
Aromatase binding	-	0.7412	74.12%
PPAR gamma	-	0.7796	77.96%
Honey bee toxicity	-	0.8693	86.93%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.7863	78.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.80%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	95.26%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.81%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.04%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.67%	90.08%
CHEMBL2996	Q05655	Protein kinase C delta	86.92%	97.79%
CHEMBL1949	P62937	Cyclophilin A	84.93%	98.57%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.48%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.44%	96.47%
CHEMBL3837	P07711	Cathepsin L	81.91%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.72%	95.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.97%	97.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.17%	94.45%
CHEMBL255	P29275	Adenosine A2b receptor	80.01%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 92448855
• LOTUS: LTS0231115
• wikiData: Q104953488