2,2'-[(1-METHYLETHYLIDENE)BIS(4,1-PHENYLENEOXY[1-(BUTOXYMETHYL)-2,1-ETHANEDIYL]OXYMETHYLENE)]BISOXIRANE

Mainterm	2,2'-[(1-METHYLETHYLIDENE)BIS(4,1-PHENYLENEOXY[1-(BUTOXYMETHYL)-2,1-ETHANEDIYL]OXYMETHYLENE)]BISOXIRANE
CAS Reg.No.(or other ID)	71033-08-4
Regnum	175.300

From www.fda.gov

2D Structure
CID	5362575
IUPAC Name	2-[[1-butoxy-3-[4-[2-[4-[3-butoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane
InChI	InChI=1S/C35H52O8/c1-5-7-17-36-19-31(40-23-33-25-42-33)21-38-29-13-9-27(10-14-29)35(3,4)28-11-15-30(16-12-28)39-22-32(20-37-18-8-6-2)41-24-34-26-43-34/h9-16,31-34H,5-8,17-26H2,1-4H3
InChI Key	OGJYOKDCDJTEGM-UHFFFAOYSA-N
Canonical SMILES	CCCCOCC(COC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCC(COCCCC)OCC3CO3)OCC4CO4
Molecular Formula	C35H52O8
Wikipedia	2,2'-((1-methylethylidene)bis(4,1-phenyleneoxy(1-(butoxymethyl)-2,1-ethanediyl)oxymethylene))bisoxirane

From Pubchem

Property Name	Property Value
Molecular Weight	600.793
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	24
Complexity	661.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 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 A A A A D h S g m A I y B o A A B A C A A i B C A A A C C A A g I A A I i A A G C I g N J i K E M R q C O C C l w B E K q A 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	80.4
Monoisotopic Mass	600.366
Exact Mass	600.366
XLogP3	None
XLogP3-AA	6.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	43
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9401
Human Intestinal Absorption	HIA+	0.9970
Caco-2 Permeability	Caco2+	0.6000
P-glycoprotein Substrate	Substrate	0.8171
P-glycoprotein Inhibitor	Inhibitor	0.8239
P-glycoprotein Inhibitor	Non-inhibitor	0.5204
Renal Organic Cation Transporter	Non-inhibitor	0.7584
Distribution
Subcellular localization	Mitochondria	0.6757
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8241
CYP450 2D6 Substrate	Non-substrate	0.7850
CYP450 3A4 Substrate	Substrate	0.6292
CYP450 1A2 Inhibitor	Non-inhibitor	0.8064
CYP450 2C9 Inhibitor	Non-inhibitor	0.7987
CYP450 2D6 Inhibitor	Non-inhibitor	0.9138
CYP450 2C19 Inhibitor	Non-inhibitor	0.8340
CYP450 3A4 Inhibitor	Non-inhibitor	0.7285
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7993
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8959
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7163
AMES Toxicity	AMES toxic	0.5811
Carcinogens	Non-carcinogens	0.7557
Fish Toxicity	High FHMT	0.9548
Tetrahymena Pyriformis Toxicity	High TPT	0.9980
Honey Bee Toxicity	High HBT	0.7461
Biodegradation	Not ready biodegradable	0.9972
Acute Oral Toxicity	III	0.5330
Carcinogenicity (Three-class)	Non-required	0.4997

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.3479	LogS
Caco-2 Permeability	1.3809	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8932	LD50, mol/kg
Fish Toxicity	0.6942	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.2723	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 Phenylpropanes Phenol ethers Hydrocarbon derivatives Phenoxy compounds Glycerol ethers Oxacyclic compounds Epoxides Dialkyl ethers
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Diphenylmethane - Phenylpropane - Phenoxy compound - Phenol ether - Glycerol ether - Alkyl aryl ether - Oxacycle - Organoheterocyclic compound - Ether - Oxirane - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - 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.