(E,2E,4Z,6E)-4,8-dichloro-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,4,6-trien-1-imine

Details

• Internal ID: 318db2da-1548-4168-bf58-2f175347973b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: (E,2E,4Z,6E)-4,8-dichloro-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,4,6-trien-1-imine
• InChI: InChI=1S/C17H14Cl2F5NO/c1-9(7-18)3-4-12(19)10(2)5-6-25-26-8-11-13(20)15(22)17(24)16(23)14(11)21/h3-6H,7-8H2,1-2H3/b9-3+,10-5+,12-4-,25-6+
• InChI Key: ZBPSZUWEVCJPAZ-ALAZSXHESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄Cl₂F₅NO
• Molecular Weight: 414.20 g/mol
• Exact Mass: 413.0372603 g/mol
• Topological Polar Surface Area (TPSA): 21.60 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 6.14
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9908	99.08%
Caco-2	+	0.5739	57.39%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7012	70.12%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.8228	82.28%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8921	89.21%
P-glycoprotein inhibitior	-	0.5843	58.43%
P-glycoprotein substrate	-	0.7529	75.29%
CYP3A4 substrate	+	0.5225	52.25%
CYP2C9 substrate	+	0.5981	59.81%
CYP2D6 substrate	-	0.8426	84.26%
CYP3A4 inhibition	+	0.5097	50.97%
CYP2C9 inhibition	-	0.5627	56.27%
CYP2C19 inhibition	+	0.6461	64.61%
CYP2D6 inhibition	-	0.8505	85.05%
CYP1A2 inhibition	+	0.6778	67.78%
CYP2C8 inhibition	-	0.5641	56.41%
CYP inhibitory promiscuity	+	0.6328	63.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5072	50.72%
Carcinogenicity (trinary)	Non-required	0.5705	57.05%
Eye corrosion	-	0.9185	91.85%
Eye irritation	-	0.8979	89.79%
Skin irritation	-	0.7597	75.97%
Skin corrosion	-	0.8802	88.02%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9006	90.06%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.5323	53.23%
skin sensitisation	-	0.5823	58.23%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.7415	74.15%
Acute Oral Toxicity (c)	III	0.6118	61.18%
Estrogen receptor binding	+	0.8116	81.16%
Androgen receptor binding	-	0.5250	52.50%
Thyroid receptor binding	+	0.7900	79.00%
Glucocorticoid receptor binding	+	0.7420	74.20%
Aromatase binding	+	0.6139	61.39%
PPAR gamma	+	0.8591	85.91%
Honey bee toxicity	-	0.7062	70.62%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9913	99.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	94.47%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.18%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	92.35%	98.35%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.54%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.15%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.49%	86.33%
CHEMBL228	P31645	Serotonin transporter	83.64%	95.51%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.58%	96.09%
CHEMBL222	P23975	Norepinephrine transporter	83.14%	96.06%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.39%	86.92%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	80.88%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	80.38%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16215165
• LOTUS: LTS0014410
• wikiData: Q105370767