4,4'-(Hexafluoroisopropylidene)bis(ethenyloxybenzene)

Details

• Internal ID: 7310e026-0b6c-410d-9ac7-ebf00f0ab913
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 1-ethenoxy-4-[2-(4-ethenoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene
• SMILES (Canonical): C=COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC=C)(C(F)(F)F)C(F)(F)F
• SMILES (Isomeric): C=COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC=C)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C19H14F6O2/c1-3-26-15-9-5-13(6-10-15)17(18(20,21)22,19(23,24)25)14-7-11-16(12-8-14)27-4-2/h3-12H,1-2H2
• InChI Key: CEPVZCQMBPANHW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₄F₆O₂
• Molecular Weight: 388.30 g/mol
• Exact Mass: 388.08979866 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 6.14
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• SCHEMBL14289127
• CEPVZCQMBPANHW-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.5487	54.87%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8137	81.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9442	94.42%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7577	75.77%
P-glycoprotein inhibitior	-	0.6470	64.70%
P-glycoprotein substrate	-	0.9644	96.44%
CYP3A4 substrate	-	0.6359	63.59%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.7050	70.50%
CYP3A4 inhibition	+	0.5915	59.15%
CYP2C9 inhibition	-	0.5136	51.36%
CYP2C19 inhibition	+	0.9101	91.01%
CYP2D6 inhibition	-	0.8802	88.02%
CYP1A2 inhibition	+	0.7080	70.80%
CYP2C8 inhibition	+	0.5079	50.79%
CYP inhibitory promiscuity	+	0.6656	66.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5094	50.94%
Carcinogenicity (trinary)	Non-required	0.4932	49.32%
Eye corrosion	-	0.8154	81.54%
Eye irritation	+	0.8975	89.75%
Skin irritation	-	0.9156	91.56%
Skin corrosion	-	0.9667	96.67%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5068	50.68%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	+	0.7767	77.67%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.8192	81.92%
Acute Oral Toxicity (c)	III	0.7159	71.59%
Estrogen receptor binding	+	0.8547	85.47%
Androgen receptor binding	+	0.7114	71.14%
Thyroid receptor binding	+	0.7087	70.87%
Glucocorticoid receptor binding	+	0.7116	71.16%
Aromatase binding	+	0.8120	81.20%
PPAR gamma	+	0.8699	86.99%
Honey bee toxicity	-	0.8214	82.14%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.9955	99.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	99.57%	92.51%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.47%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.54%	91.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.11%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.54%	86.33%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	82.49%	94.97%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.09%	83.57%
CHEMBL1907	P15144	Aminopeptidase N	81.56%	93.31%
CHEMBL1951	P21397	Monoamine oxidase A	80.42%	91.49%

Plants that contains it

• Pterocarpus indicus

Cross-Links

• PubChem: 18739272
• NPASS: NPC259341