cyclo(L-isoleucyl-L-isoleucyl)

Details

• Internal ID: 8ea25647-625c-4b81-99ac-3b9c6cd63722
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (3S,6S)-3,6-bis[(2S)-butan-2-yl]piperazine-2,5-dione
• InChI: InChI=1S/C12H22N2O2/c1-5-7(3)9-11(15)14-10(8(4)6-2)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)/t7-,8-,9-,10-/m0/s1
• InChI Key: ZRLVJNQOEORYIS-XKNYDFJKSA-N
• Popularity: 4 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

• ZINC04026030
• 35712-77-7
• DTXSID70427740
• (3S,6S)-3,6-bis(S-sec-butyl)-2,5-piperazine-2,5-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9583	95.83%
Caco-2	+	0.5631	56.31%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.6831	68.31%
OATP2B1 inhibitior	-	0.8467	84.67%
OATP1B1 inhibitior	+	0.9206	92.06%
OATP1B3 inhibitior	+	0.9465	94.65%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9068	90.68%
BSEP inhibitior	-	0.9104	91.04%
P-glycoprotein inhibitior	-	0.8626	86.26%
P-glycoprotein substrate	-	0.8760	87.60%
CYP3A4 substrate	-	0.7483	74.83%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.8630	86.30%
CYP3A4 inhibition	-	0.8599	85.99%
CYP2C9 inhibition	-	0.9123	91.23%
CYP2C19 inhibition	-	0.8617	86.17%
CYP2D6 inhibition	-	0.9565	95.65%
CYP1A2 inhibition	-	0.9284	92.84%
CYP2C8 inhibition	-	0.9936	99.36%
CYP inhibitory promiscuity	-	0.9584	95.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8413	84.13%
Carcinogenicity (trinary)	Non-required	0.6676	66.76%
Eye corrosion	-	0.9780	97.80%
Eye irritation	-	0.9118	91.18%
Skin irritation	-	0.7595	75.95%
Skin corrosion	-	0.9182	91.82%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6405	64.05%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.6802	68.02%
skin sensitisation	-	0.8768	87.68%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.6084	60.84%
Acute Oral Toxicity (c)	III	0.6383	63.83%
Estrogen receptor binding	-	0.4762	47.62%
Androgen receptor binding	-	0.6911	69.11%
Thyroid receptor binding	-	0.4911	49.11%
Glucocorticoid receptor binding	-	0.7772	77.72%
Aromatase binding	-	0.7329	73.29%
PPAR gamma	-	0.8080	80.80%
Honey bee toxicity	-	0.9116	91.16%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.7789	77.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.12%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.98%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.16%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	89.15%	97.79%
CHEMBL1937	Q92769	Histone deacetylase 2	88.87%	94.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.29%	90.08%
CHEMBL255	P29275	Adenosine A2b receptor	87.45%	98.59%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.46%	97.09%
CHEMBL202	P00374	Dihydrofolate reductase	82.07%	89.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.49%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.12%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.89%	96.47%

Plants that contains it

• Kandelia candel

Cross-Links

• PubChem: 7076240
• LOTUS: LTS0095214
• wikiData: Q82240425