bisphenol A dimethacrylate

Details

• Internal ID: 1d77d290-545b-4bb3-962b-ab3a1ffe0398
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: [4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
• InChI: InChI=1S/C23H24O4/c1-15(2)21(24)26-19-11-7-17(8-12-19)23(5,6)18-9-13-20(14-10-18)27-22(25)16(3)4/h7-14H,1,3H2,2,4-6H3
• InChI Key: QUZSUMLPWDHKCJ-UHFFFAOYSA-N
• Popularity: 225 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₄O₄
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.16745924 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 4.98
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 3253-39-2
• 4,4'-Isopropylidenediphenol dimethacrylate
• 2,2-di(4-Methacryloxyphenyl)propane
• [4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
• Propane-2,2-diylbis(4,1-phenylene) bis(2-methylacrylate)
• 2-Propenoic acid, 2-methyl-, (1-methylethylidene)di-4,1-phenylene ester
• 982O8255NE
• 2,2-bis(4-methacryloxyphenyl)propane
• EINECS 221-846-9
• 4,4'-Isopropylidenediphenyl dimethacrylate
• UNII-982O8255NE
• 2,2-propanediyldi-4,1-phenylene bis(2-methylacrylate)
• SCHEMBL30971
• BIDD:ER0451
• CHEBI:34579
• DTXSID80863135
• QUZSUMLPWDHKCJ-UHFFFAOYSA-N
• Bisphenol A dimethacrylate, >98%
• Bisphenol-A-dimethacrylate (BisDMA)
• MFCD00008585
• AKOS015913431
• DIPHENYLOLPROPANE DIMETHACRYLATE
• AS-70135
• FT-0748525
• I0389
• D91137
• 2,2-BIS(4-HYDROXYPHENYL)PROPANE DIMETHACRYLATE
• Q27116160
• (Propane-2,2-diyl)di(4,1-phenylene) bis(2-methylprop-2-enoate)
• 4,4'-(propane-2,2-diyl)bis(4,1-phenylene) bis(2-methylacrylate)
• PROPANE-2,2-DIYLDI-4,1-PHENYLENE BIS(2-METHYLACRYLATE)
• 4-(1-[4-(Methacryloyloxy)phenyl]-1-methylethyl)phenyl 2-methylacrylate #
• PROPANE-2,2-DIYLDIBENZENE-4,1-DIYL BIS(2-METHYLPROP-2-ENOATE)
• 2-Propenoic acid, 2-methyl-, 1,1'-((1-methylethylidene)di-4,1-phenylene) ester
• 4-(2-{4-[(2-methylprop-2-enoyl)oxy]phenyl}propan-2-yl)phenyl 2-methylprop-2-enoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.5188	51.88%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8882	88.82%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.9647	96.47%
OATP1B3 inhibitior	+	0.9111	91.11%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9338	93.38%
P-glycoprotein inhibitior	+	0.8089	80.89%
P-glycoprotein substrate	-	0.9394	93.94%
CYP3A4 substrate	-	0.5266	52.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8534	85.34%
CYP3A4 inhibition	+	0.6488	64.88%
CYP2C9 inhibition	-	0.5789	57.89%
CYP2C19 inhibition	+	0.7276	72.76%
CYP2D6 inhibition	-	0.9265	92.65%
CYP1A2 inhibition	-	0.6155	61.55%
CYP2C8 inhibition	-	0.8757	87.57%
CYP inhibitory promiscuity	+	0.5878	58.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6121	61.21%
Carcinogenicity (trinary)	Non-required	0.5380	53.80%
Eye corrosion	-	0.9809	98.09%
Eye irritation	+	0.9629	96.29%
Skin irritation	-	0.8959	89.59%
Skin corrosion	-	0.9903	99.03%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9097	90.97%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.6336	63.36%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.7909	79.09%
Acute Oral Toxicity (c)	III	0.6310	63.10%
Estrogen receptor binding	+	0.8394	83.94%
Androgen receptor binding	+	0.7078	70.78%
Thyroid receptor binding	+	0.7955	79.55%
Glucocorticoid receptor binding	+	0.7631	76.31%
Aromatase binding	+	0.6778	67.78%
PPAR gamma	+	0.8159	81.59%
Honey bee toxicity	-	0.8419	84.19%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
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	91.94%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.50%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.05%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.73%	93.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.42%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.11%	86.33%
CHEMBL4208	P20618	Proteasome component C5	83.17%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.80%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	80.96%	94.73%
CHEMBL2039	P27338	Monoamine oxidase B	80.19%	92.51%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76739
• LOTUS: LTS0223632
• wikiData: Q27116160