Oxirane, 2,2'-[(1-methylethylidene)bis(4,1-phenyleneoxymethylene)]bis-, homopolymer, di-2-propenoate

Mainterm	Oxirane, 2,2'-[(1-methylethylidene)bis(4,1-phenyleneoxymethylene)]bis-, homopolymer, di-2-propenoate
CAS Reg.No.(or other ID)	55127-80-5
Regnum

From www.fda.gov

2D Structure
CID	6453133
IUPAC Name	2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;prop-2-enoic acid
InChI	InChI=1S/C21H24O4.2C3H4O2/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20;21-2-3(4)5/h3-10,19-20H,11-14H2,1-2H3;22H,1H2,(H,4,5)
InChI Key	UFZXXHBOWHOHGS-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4.C=CC(=O)O.C=CC(=O)O
Molecular Formula	C27H32O8

From Pubchem

Property Name	Property Value
Molecular Weight	484.545
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Complexity	440.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 P A A A A A A A A A A A A A A A E i Q A A A A A A A A w Y A A A A A A A A A A B Q A A A G g A A C A A A D h S g m A I y D o A A B g C I A i D S C A A C C A A g I A A I i A A G C M g N J i K E M R q C O C C l w B E K u I e A w P A P o A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	118.0
Monoisotopic Mass	484.21
Exact Mass	484.21
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	35
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	3

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.5630
Human Intestinal Absorption	HIA+	0.6600
Caco-2 Permeability	Caco2-	0.5571
P-glycoprotein Substrate	Substrate	0.7767
P-glycoprotein Inhibitor	Inhibitor	0.5983
P-glycoprotein Inhibitor	Non-inhibitor	0.7087
Renal Organic Cation Transporter	Non-inhibitor	0.8554
Distribution
Subcellular localization	Mitochondria	0.8707
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8143
CYP450 2D6 Substrate	Non-substrate	0.8752
CYP450 3A4 Substrate	Substrate	0.5158
CYP450 1A2 Inhibitor	Non-inhibitor	0.9006
CYP450 2C9 Inhibitor	Non-inhibitor	0.7669
CYP450 2D6 Inhibitor	Non-inhibitor	0.9123
CYP450 2C19 Inhibitor	Non-inhibitor	0.8309
CYP450 3A4 Inhibitor	Non-inhibitor	0.7607
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7769
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9865
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8862
AMES Toxicity	AMES toxic	0.6723
Carcinogens	Non-carcinogens	0.8225
Fish Toxicity	High FHMT	0.9947
Tetrahymena Pyriformis Toxicity	High TPT	0.9969
Honey Bee Toxicity	High HBT	0.7071
Biodegradation	Not ready biodegradable	1.0000
Acute Oral Toxicity	III	0.5659
Carcinogenicity (Three-class)	Non-required	0.4480

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.4375	LogS
Caco-2 Permeability	0.4993	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5696	LD50, mol/kg
Fish Toxicity	0.2120	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.1940	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Diphenylmethanes
Intermediate Tree Nodes	Not available
Direct Parent	Diphenylmethanes
Alternative Parents	Alkyl aryl ethers Phenol ethers Acrylic acids Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Phenylpropanes Phenoxy compounds Oxacyclic compounds Carbonyl compounds Epoxides Dialkyl ethers
Molecular Framework	Not available
Substituents	Diphenylmethane - Phenylpropane - Phenoxy compound - Phenol ether - Alkyl aryl ether - Acrylic acid - Acrylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organoheterocyclic compound - Dialkyl ether - Monocarboxylic acid or derivatives - Ether - Oxirane - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.