(2E,4E)-8,8,8-trichloro-7-methyl-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]octa-2,4-dienamide

Details

• Internal ID: 1d34e2be-15c8-4101-8b81-0a302202b3a5
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: (2E,4E)-8,8,8-trichloro-7-methyl-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]octa-2,4-dienamide
• InChI: InChI=1S/C16H21Cl3N2OS/c1-11(2)14(15-20-9-10-23-15)21-13(22)8-6-4-5-7-12(3)16(17,18)19/h4-6,8-12,14H,7H2,1-3H3,(H,21,22)/b5-4+,8-6+
• InChI Key: RCVQKFJHXSGUHH-DVBIZMGNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₁Cl₃N₂OS
• Molecular Weight: 395.80 g/mol
• Exact Mass: 394.044018 g/mol
• Topological Polar Surface Area (TPSA): 70.20 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.47
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	-	0.6799	67.99%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4741	47.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8968	89.68%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8172	81.72%
P-glycoprotein inhibitior	-	0.7674	76.74%
P-glycoprotein substrate	-	0.6240	62.40%
CYP3A4 substrate	+	0.5440	54.40%
CYP2C9 substrate	-	0.5979	59.79%
CYP2D6 substrate	-	0.8866	88.66%
CYP3A4 inhibition	-	0.6321	63.21%
CYP2C9 inhibition	+	0.5197	51.97%
CYP2C19 inhibition	+	0.6064	60.64%
CYP2D6 inhibition	-	0.8988	89.88%
CYP1A2 inhibition	+	0.6352	63.52%
CYP2C8 inhibition	-	0.7672	76.72%
CYP inhibitory promiscuity	+	0.7838	78.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7218	72.18%
Carcinogenicity (trinary)	Non-required	0.4551	45.51%
Eye corrosion	-	0.9426	94.26%
Eye irritation	-	0.9761	97.61%
Skin irritation	-	0.6899	68.99%
Skin corrosion	-	0.8473	84.73%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7858	78.58%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.6966	69.66%
skin sensitisation	-	0.7831	78.31%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6502	65.02%
Acute Oral Toxicity (c)	III	0.4792	47.92%
Estrogen receptor binding	+	0.5730	57.30%
Androgen receptor binding	-	0.5582	55.82%
Thyroid receptor binding	+	0.5431	54.31%
Glucocorticoid receptor binding	-	0.5151	51.51%
Aromatase binding	+	0.6019	60.19%
PPAR gamma	+	0.5574	55.74%
Honey bee toxicity	-	0.9001	90.01%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5352	53.52%
Fish aquatic toxicity	+	0.8913	89.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	97.39%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	92.06%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.79%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.79%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.59%	94.45%
CHEMBL4208	P20618	Proteasome component C5	89.46%	90.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.75%	96.90%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	87.38%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.17%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.80%	99.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	85.51%	92.29%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.41%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.32%	96.00%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	80.38%	92.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.11%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10069287
• LOTUS: LTS0154961
• wikiData: Q105233996