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

Details

• Internal ID: 345b5ea1-5a76-40eb-b40f-2684ea3907b9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (3S,6Z)-3-hydroxy-1,4-dimethyl-3-[(2S)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione
• InChI: InChI=1S/C14H18Cl6N2O3/c1-7(13(15,16)17)5-9-10(23)22(4)12(25,11(24)21(9)3)6-8(2)14(18,19)20/h5,7-8,25H,6H2,1-4H3/b9-5-/t7-,8-,12-/m0/s1
• InChI Key: JWHSXBUUGFTVRQ-WIGIQEFJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈Cl₆N₂O₃
• Molecular Weight: 475.00 g/mol
• Exact Mass: 473.941908 g/mol
• Topological Polar Surface Area (TPSA): 60.90 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.89
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9693	96.93%
Caco-2	+	0.5507	55.07%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6287	62.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8979	89.79%
OATP1B3 inhibitior	+	0.9343	93.43%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7057	70.57%
P-glycoprotein inhibitior	-	0.8091	80.91%
P-glycoprotein substrate	-	0.8470	84.70%
CYP3A4 substrate	+	0.5153	51.53%
CYP2C9 substrate	+	0.6117	61.17%
CYP2D6 substrate	-	0.8747	87.47%
CYP3A4 inhibition	-	0.8272	82.72%
CYP2C9 inhibition	-	0.8077	80.77%
CYP2C19 inhibition	-	0.7207	72.07%
CYP2D6 inhibition	-	0.9237	92.37%
CYP1A2 inhibition	-	0.8188	81.88%
CYP2C8 inhibition	-	0.9510	95.10%
CYP inhibitory promiscuity	-	0.9078	90.78%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7119	71.19%
Carcinogenicity (trinary)	Non-required	0.5590	55.90%
Eye corrosion	-	0.9811	98.11%
Eye irritation	-	0.9426	94.26%
Skin irritation	-	0.7356	73.56%
Skin corrosion	-	0.8895	88.95%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7720	77.20%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.6899	68.99%
skin sensitisation	-	0.8458	84.58%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5975	59.75%
Acute Oral Toxicity (c)	III	0.5874	58.74%
Estrogen receptor binding	+	0.5983	59.83%
Androgen receptor binding	-	0.6022	60.22%
Thyroid receptor binding	+	0.8177	81.77%
Glucocorticoid receptor binding	-	0.5365	53.65%
Aromatase binding	-	0.4882	48.82%
PPAR gamma	+	0.6111	61.11%
Honey bee toxicity	-	0.8167	81.67%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.6860	68.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.32%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.42%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.13%	95.56%
CHEMBL4208	P20618	Proteasome component C5	89.77%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.32%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	87.31%	83.82%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.93%	92.86%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.23%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.97%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21775048
• LOTUS: LTS0169434
• wikiData: Q105136161