tripropylene glycol diacrylate

Mainterm	tripropylene glycol diacrylate
CAS Reg.No.(or other ID)	42978-66-5
Regnum

From www.fda.gov

2D Structure
CID	4128060
IUPAC Name	2-[2-(2-prop-2-enoyloxypropoxy)propoxy]propyl prop-2-enoate
InChI	InChI=1S/C15H24O6/c1-6-14(16)20-9-12(4)18-8-11(3)19-10-13(5)21-15(17)7-2/h6-7,11-13H,1-2,8-10H2,3-5H3
InChI Key	LJRSZGKUUZPHEB-UHFFFAOYSA-N
Canonical SMILES	CC(COC(C)COC(=O)C=C)OCC(C)OC(=O)C=C
Molecular Formula	C15H24O6
Wikipedia	1,4,7-trimethyl-3,6-dioxaoctamethylene diacrylate

From Pubchem

Property Name	Property Value
Molecular Weight	300.351
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	13
Complexity	352.0
CACTVS Substructure Key Fingerprint	A A A D c e B w O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A A A A A C B S g g A I C C A A A B A C I A C D S C A A A A A A A A A A I A A A A A E A B B A A A I A A C A A A A A A A C I I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	71.1
Monoisotopic Mass	300.157
Exact Mass	300.157
XLogP3	None
XLogP3-AA	2.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	21
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
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+	0.9456
Human Intestinal Absorption	HIA+	0.9213
Caco-2 Permeability	Caco2+	0.5565
P-glycoprotein Substrate	Non-substrate	0.5908
P-glycoprotein Inhibitor	Inhibitor	0.5381
P-glycoprotein Inhibitor	Non-inhibitor	0.6517
Renal Organic Cation Transporter	Non-inhibitor	0.9035
Distribution
Subcellular localization	Mitochondria	0.8059
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8713
CYP450 2D6 Substrate	Non-substrate	0.8790
CYP450 3A4 Substrate	Non-substrate	0.5807
CYP450 1A2 Inhibitor	Non-inhibitor	0.8575
CYP450 2C9 Inhibitor	Non-inhibitor	0.8621
CYP450 2D6 Inhibitor	Non-inhibitor	0.9340
CYP450 2C19 Inhibitor	Non-inhibitor	0.8182
CYP450 3A4 Inhibitor	Non-inhibitor	0.5457
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8648
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9719
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9353
AMES Toxicity	Non AMES toxic	0.5758
Carcinogens	Carcinogens	0.5799
Fish Toxicity	High FHMT	0.9877
Tetrahymena Pyriformis Toxicity	High TPT	0.9543
Honey Bee Toxicity	High HBT	0.7806
Biodegradation	Ready biodegradable	0.5476
Acute Oral Toxicity	IV	0.6239
Carcinogenicity (Three-class)	Non-required	0.6267

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1889	LogS
Caco-2 Permeability	0.6758	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7163	LD50, mol/kg
Fish Toxicity	0.1484	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7908	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Dicarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Dicarboxylic acids and derivatives
Alternative Parents	Hydrocarbon derivatives Acrylic acid esters Organic oxides Enoate esters Carbonyl compounds Dialkyl ethers
Molecular Framework	Aliphatic acyclic compounds
Substituents	Acrylic acid ester - Dicarboxylic acid or derivatives - Acrylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Ether - Dialkyl ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.