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

Details

• Internal ID: c7c3c7b3-8956-41ad-bd76-4459f62ac6f8
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Halobenzenes > Fluorobenzenes
• IUPAC Name: (E,2E)-4,6-dibromo-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,7-dien-1-imine
• SMILES (Canonical): CC(=C)C(CC(C(=CC=NOCC1=C(C(=C(C(=C1F)F)F)F)F)C)Br)Br
• SMILES (Isomeric): CC(=C)C(CC(/C(=C/C=N/OCC1=C(C(=C(C(=C1F)F)F)F)F)/C)Br)Br
• InChI: InChI=1S/C17H16Br2F5NO/c1-8(2)11(18)6-12(19)9(3)4-5-25-26-7-10-13(20)15(22)17(24)16(23)14(10)21/h4-5,11-12H,1,6-7H2,2-3H3/b9-4+,25-5+
• InChI Key: AABFPTARQKBOHY-IFXFFPLBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆Br₂F₅NO
• Molecular Weight: 505.10 g/mol
• Exact Mass: 504.94983 g/mol
• Topological Polar Surface Area (TPSA): 21.60 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 6.32
• 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	+	0.9925	99.25%
Caco-2	-	0.6705	67.05%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6143	61.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8156	81.56%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6842	68.42%
P-glycoprotein inhibitior	-	0.6695	66.95%
P-glycoprotein substrate	-	0.7813	78.13%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6092	60.92%
CYP2D6 substrate	-	0.8149	81.49%
CYP3A4 inhibition	+	0.6098	60.98%
CYP2C9 inhibition	-	0.5701	57.01%
CYP2C19 inhibition	+	0.6415	64.15%
CYP2D6 inhibition	-	0.8541	85.41%
CYP1A2 inhibition	+	0.6390	63.90%
CYP2C8 inhibition	-	0.6305	63.05%
CYP inhibitory promiscuity	+	0.6533	65.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5150	51.50%
Carcinogenicity (trinary)	Non-required	0.5893	58.93%
Eye corrosion	-	0.9174	91.74%
Eye irritation	-	0.8940	89.40%
Skin irritation	-	0.7338	73.38%
Skin corrosion	-	0.8833	88.33%
Ames mutagenesis	-	0.5354	53.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3849	38.49%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.6059	60.59%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.5738	57.38%
Acute Oral Toxicity (c)	III	0.6496	64.96%
Estrogen receptor binding	+	0.8518	85.18%
Androgen receptor binding	+	0.5550	55.50%
Thyroid receptor binding	+	0.8264	82.64%
Glucocorticoid receptor binding	+	0.6979	69.79%
Aromatase binding	+	0.6832	68.32%
PPAR gamma	+	0.8647	86.47%
Honey bee toxicity	-	0.6423	64.23%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9969	99.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL242	Q92731	Estrogen receptor beta	91.93%	98.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.91%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.63%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.00%	99.17%
CHEMBL2581	P07339	Cathepsin D	86.49%	98.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.55%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.39%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16215164
• LOTUS: LTS0216744
• wikiData: Q104907801