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

Details

• Internal ID: 962646d6-c56e-42b4-919e-16f48bc1ad78
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrazines
• IUPAC Name: (3Z,6Z)-1,4-dimethyl-3,6-bis[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione
• SMILES (Canonical): CC(C=C1C(=O)N(C(=CC(C)C(Cl)(Cl)Cl)C(=O)N1C)C)C(Cl)(Cl)Cl
• SMILES (Isomeric): C[C@H](C(Cl)(Cl)Cl)/C=C/1\N(C(=O)/C(=C/[C@@H](C(Cl)(Cl)Cl)C)/N(C1=O)C)C
• InChI: InChI=1S/C14H16Cl6N2O2/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/h5-8H,1-4H3/b9-5-,10-6-/t7-,8-/m0/s1
• InChI Key: JNSPCDDEJLXLIO-YNJQIMHGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆Cl₆N₂O₂
• Molecular Weight: 457.00 g/mol
• Exact Mass: 455.931344 g/mol
• Topological Polar Surface Area (TPSA): 40.60 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 2.66
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9815	98.15%
Caco-2	+	0.6366	63.66%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7236	72.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9481	94.81%
OATP1B3 inhibitior	+	0.9456	94.56%
MATE1 inhibitior	-	0.5000	50.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6638	66.38%
P-glycoprotein inhibitior	-	0.7194	71.94%
P-glycoprotein substrate	-	0.9611	96.11%
CYP3A4 substrate	-	0.5927	59.27%
CYP2C9 substrate	-	0.7484	74.84%
CYP2D6 substrate	-	0.8922	89.22%
CYP3A4 inhibition	-	0.6707	67.07%
CYP2C9 inhibition	-	0.7063	70.63%
CYP2C19 inhibition	-	0.6831	68.31%
CYP2D6 inhibition	-	0.9644	96.44%
CYP1A2 inhibition	-	0.5311	53.11%
CYP2C8 inhibition	-	0.9898	98.98%
CYP inhibitory promiscuity	-	0.6249	62.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7970	79.70%
Carcinogenicity (trinary)	Non-required	0.6232	62.32%
Eye corrosion	-	0.9657	96.57%
Eye irritation	-	0.7605	76.05%
Skin irritation	-	0.7531	75.31%
Skin corrosion	-	0.8973	89.73%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7529	75.29%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.8445	84.45%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.7228	72.28%
Acute Oral Toxicity (c)	III	0.5733	57.33%
Estrogen receptor binding	+	0.6738	67.38%
Androgen receptor binding	-	0.6362	63.62%
Thyroid receptor binding	+	0.6727	67.27%
Glucocorticoid receptor binding	+	0.5462	54.62%
Aromatase binding	-	0.5783	57.83%
PPAR gamma	+	0.6431	64.31%
Honey bee toxicity	-	0.8304	83.04%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	-	0.3690	36.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.34%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.82%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.81%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.61%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.19%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	80.25%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.21%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21773354
• LOTUS: LTS0179107
• wikiData: Q105132089