(E,2E,6E)-4-bromo-8-chloro-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,6-dien-1-imine

Details

• Internal ID: 33bb2d6f-0b4e-40f4-9e0d-e9fff8c41d01
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: (E,2E,6E)-4-bromo-8-chloro-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,6-dien-1-imine
• InChI: InChI=1S/C17H16BrClF5NO/c1-9(7-19)3-4-12(18)10(2)5-6-25-26-8-11-13(20)15(22)17(24)16(23)14(11)21/h3,5-6,12H,4,7-8H2,1-2H3/b9-3+,10-5+,25-6+
• InChI Key: GGQZERPDTYNYRD-YLAOKCQDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆BrClF₅NO
• Molecular Weight: 460.70 g/mol
• Exact Mass: 459.00240 g/mol
• Topological Polar Surface Area (TPSA): 21.60 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 6.17
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9916	99.16%
Caco-2	-	0.6100	61.00%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6237	62.37%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.8117	81.17%
OATP1B3 inhibitior	+	0.9406	94.06%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.7338	73.38%
P-glycoprotein inhibitior	-	0.6135	61.35%
P-glycoprotein substrate	-	0.7900	79.00%
CYP3A4 substrate	+	0.5518	55.18%
CYP2C9 substrate	-	0.6083	60.83%
CYP2D6 substrate	-	0.8218	82.18%
CYP3A4 inhibition	+	0.6023	60.23%
CYP2C9 inhibition	-	0.5662	56.62%
CYP2C19 inhibition	+	0.6238	62.38%
CYP2D6 inhibition	-	0.8337	83.37%
CYP1A2 inhibition	+	0.6238	62.38%
CYP2C8 inhibition	-	0.6190	61.90%
CYP inhibitory promiscuity	+	0.6610	66.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5050	50.50%
Carcinogenicity (trinary)	Non-required	0.5129	51.29%
Eye corrosion	-	0.9371	93.71%
Eye irritation	-	0.9416	94.16%
Skin irritation	-	0.7500	75.00%
Skin corrosion	-	0.8745	87.45%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8393	83.93%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.6356	63.56%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.6768	67.68%
Acute Oral Toxicity (c)	III	0.5942	59.42%
Estrogen receptor binding	+	0.8070	80.70%
Androgen receptor binding	-	0.5495	54.95%
Thyroid receptor binding	+	0.7394	73.94%
Glucocorticoid receptor binding	+	0.7042	70.42%
Aromatase binding	+	0.6911	69.11%
PPAR gamma	+	0.8188	81.88%
Honey bee toxicity	-	0.6584	65.84%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.21%	96.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.10%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.86%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.49%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.49%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.06%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.88%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	82.43%	94.73%
CHEMBL2581	P07339	Cathepsin D	82.31%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16215167
• LOTUS: LTS0148232
• wikiData: Q105008288