1,3-BUTYLENE GLYCOL DIMETHACRYLATE

Mainterm	1,3-BUTYLENE GLYCOL DIMETHACRYLATE
CAS Reg.No.(or other ID)	1189-08-8
Regnum	175.105 177.1010 178.3790

From www.fda.gov

2D Structure
CID	70916
IUPAC Name	3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
InChI	InChI=1S/C12H18O4/c1-8(2)11(13)15-7-6-10(5)16-12(14)9(3)4/h10H,1,3,6-7H2,2,4-5H3
InChI Key	VDYWHVQKENANGY-UHFFFAOYSA-N
Canonical SMILES	CC(CCOC(=O)C(=C)C)OC(=O)C(=C)C
Molecular Formula	C12H18O4
Wikipedia	1,3-butyleneglycol dimethacrylate

From Pubchem

Property Name	Property Value
Molecular Weight	226.272
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Complexity	304.0
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 B S 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 F A A A A 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	52.6
Monoisotopic Mass	226.121
Exact Mass	226.121
XLogP3	None
XLogP3-AA	2.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9568
Human Intestinal Absorption	HIA+	0.8936
Caco-2 Permeability	Caco2+	0.6012
P-glycoprotein Substrate	Non-substrate	0.6221
P-glycoprotein Inhibitor	Inhibitor	0.5218
P-glycoprotein Inhibitor	Non-inhibitor	0.5812
Renal Organic Cation Transporter	Non-inhibitor	0.8464
Distribution
Subcellular localization	Mitochondria	0.7264
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8995
CYP450 2D6 Substrate	Non-substrate	0.8803
CYP450 3A4 Substrate	Substrate	0.5525
CYP450 1A2 Inhibitor	Non-inhibitor	0.7200
CYP450 2C9 Inhibitor	Non-inhibitor	0.8366
CYP450 2D6 Inhibitor	Non-inhibitor	0.9251
CYP450 2C19 Inhibitor	Non-inhibitor	0.7881
CYP450 3A4 Inhibitor	Non-inhibitor	0.6010
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7734
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9034
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9369
AMES Toxicity	Non AMES toxic	0.8619
Carcinogens	Non-carcinogens	0.5543
Fish Toxicity	High FHMT	0.8887
Tetrahymena Pyriformis Toxicity	High TPT	0.9643
Honey Bee Toxicity	High HBT	0.8405
Biodegradation	Ready biodegradable	0.9911
Acute Oral Toxicity	III	0.7354
Carcinogenicity (Three-class)	Non-required	0.5752

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1561	LogS
Caco-2 Permeability	0.8474	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6462	LD50, mol/kg
Fish Toxicity	0.0678	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6889	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.