(3S,6S)-1,4-dimethyl-3,6-bis[(2R)-3,3,3-trichloro-2-methylpropyl]piperazine-2,5-dione

Details

• Internal ID: d6b028f4-06bb-43d2-9c3f-864ca2c9fb9b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (3S,6S)-1,4-dimethyl-3,6-bis[(2R)-3,3,3-trichloro-2-methylpropyl]piperazine-2,5-dione
• SMILES (Canonical): CC(CC1C(=O)N(C(C(=O)N1C)CC(C)C(Cl)(Cl)Cl)C)C(Cl)(Cl)Cl
• SMILES (Isomeric): C[C@H](C[C@H]1C(=O)N([C@H](C(=O)N1C)C[C@@H](C)C(Cl)(Cl)Cl)C)C(Cl)(Cl)Cl
• InChI: InChI=1S/C14H20Cl6N2O2/c1-7(13(15,16)17)5-9-11(23)22(4)10(12(24)21(9)3)6-8(2)14(18,19)20/h7-10H,5-6H2,1-4H3/t7-,8-,9+,10+/m1/s1
• InChI Key: FAXNAEOPEXUENY-IMSYWVGJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀Cl₆N₂O₂
• Molecular Weight: 461.00 g/mol
• Exact Mass: 459.962644 g/mol
• Topological Polar Surface Area (TPSA): 40.60 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.45
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9636	96.36%
Caco-2	-	0.5412	54.12%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5290	52.90%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.9509	95.09%
OATP1B3 inhibitior	+	0.9423	94.23%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9216	92.16%
P-glycoprotein inhibitior	-	0.7954	79.54%
P-glycoprotein substrate	-	0.9211	92.11%
CYP3A4 substrate	-	0.5940	59.40%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8658	86.58%
CYP3A4 inhibition	-	0.9042	90.42%
CYP2C9 inhibition	-	0.8226	82.26%
CYP2C19 inhibition	-	0.7402	74.02%
CYP2D6 inhibition	-	0.9399	93.99%
CYP1A2 inhibition	-	0.8921	89.21%
CYP2C8 inhibition	-	0.9951	99.51%
CYP inhibitory promiscuity	-	0.9255	92.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7032	70.32%
Carcinogenicity (trinary)	Non-required	0.6756	67.56%
Eye corrosion	-	0.9645	96.45%
Eye irritation	-	0.9106	91.06%
Skin irritation	-	0.6514	65.14%
Skin corrosion	-	0.7743	77.43%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7086	70.86%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	-	0.8403	84.03%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6962	69.62%
Nephrotoxicity	+	0.6286	62.86%
Acute Oral Toxicity (c)	III	0.6205	62.05%
Estrogen receptor binding	+	0.7103	71.03%
Androgen receptor binding	+	0.5633	56.33%
Thyroid receptor binding	+	0.7116	71.16%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5610	56.10%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9198	91.98%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	-	0.6682	66.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.66%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.27%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.00%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.23%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.68%	89.34%
CHEMBL1978	P11511	Cytochrome P450 19A1	81.98%	91.76%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101425118
• LOTUS: LTS0046354
• wikiData: Q104992482