1,4-BUTYLENE GLYCOL DIMETHACRYLATE

Mainterm	1,4-BUTYLENE GLYCOL DIMETHACRYLATE
CAS Reg.No.(or other ID)	2082-81-7
Regnum	177.1010

From www.fda.gov

2D Structure
CID	16387
IUPAC Name	4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
InChI	InChI=1S/C12H18O4/c1-9(2)11(13)15-7-5-6-8-16-12(14)10(3)4/h1,3,5-8H2,2,4H3
InChI Key	XOJWAAUYNWGQAU-UHFFFAOYSA-N
Canonical SMILES	CC(=C)C(=O)OCCCCOC(=O)C(=C)C
Molecular Formula	C12H18O4
Wikipedia	1,4-butanediol dimethacrylate

From Pubchem

Property Name	Property Value
Molecular Weight	226.272
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Complexity	261.0
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 D A C g g A I C C A A A B A C I A g D S C A A A A A A A A A A A A A E A A E A A B A A A I Q A C A A A E A A A A I I B 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	52.6
Monoisotopic Mass	226.121
Exact Mass	226.121
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
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+	0.8877
Human Intestinal Absorption	HIA+	0.6681
Caco-2 Permeability	Caco2+	0.5742
P-glycoprotein Substrate	Non-substrate	0.5929
P-glycoprotein Inhibitor	Non-inhibitor	0.6596
P-glycoprotein Inhibitor	Non-inhibitor	0.9010
Renal Organic Cation Transporter	Non-inhibitor	0.8516
Distribution
Subcellular localization	Mitochondria	0.8260
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9007
CYP450 2D6 Substrate	Non-substrate	0.8957
CYP450 3A4 Substrate	Non-substrate	0.5382
CYP450 1A2 Inhibitor	Non-inhibitor	0.8522
CYP450 2C9 Inhibitor	Non-inhibitor	0.8771
CYP450 2D6 Inhibitor	Non-inhibitor	0.8996
CYP450 2C19 Inhibitor	Non-inhibitor	0.8524
CYP450 3A4 Inhibitor	Non-inhibitor	0.7514
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7480
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8400
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9177
AMES Toxicity	Non AMES toxic	0.9295
Carcinogens	Non-carcinogens	0.5905
Fish Toxicity	High FHMT	0.9001
Tetrahymena Pyriformis Toxicity	High TPT	0.5420
Honey Bee Toxicity	High HBT	0.7887
Biodegradation	Ready biodegradable	0.9299
Acute Oral Toxicity	III	0.6900
Carcinogenicity (Three-class)	Non-required	0.6491

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.8999	LogS
Caco-2 Permeability	0.6830	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7697	LD50, mol/kg
Fish Toxicity	0.3329	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0164	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 Carbonyl compounds Enoate esters Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - 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.