trimethylolpropane triacrylate

Mainterm	trimethylolpropane triacrylate
CAS Reg.No.(or other ID)	15625-89-5
Regnum

From www.fda.gov

2D Structure
CID	27423
IUPAC Name	2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate
InChI	InChI=1S/C15H20O6/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3/h5-7H,1-3,8-11H2,4H3
InChI Key	DAKWPKUUDNSNPN-UHFFFAOYSA-N
Canonical SMILES	CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
Molecular Formula	C15H20O6
Wikipedia	trimethylolpropane triacrylate

From Pubchem

Property Name	Property Value
Molecular Weight	296.319
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	13
Complexity	364.0
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 g C 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 A B A A A I A A C A A A F A A A A I I A A A A A J 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	78.9
Monoisotopic Mass	296.126
Exact Mass	296.126
XLogP3	None
XLogP3-AA	2.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	21
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+	0.9675
Human Intestinal Absorption	HIA+	0.9580
Caco-2 Permeability	Caco2+	0.5120
P-glycoprotein Substrate	Non-substrate	0.5732
P-glycoprotein Inhibitor	Non-inhibitor	0.7982
P-glycoprotein Inhibitor	Non-inhibitor	0.8994
Renal Organic Cation Transporter	Non-inhibitor	0.9002
Distribution
Subcellular localization	Mitochondria	0.7240
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8572
CYP450 2D6 Substrate	Non-substrate	0.9065
CYP450 3A4 Substrate	Non-substrate	0.6893
CYP450 1A2 Inhibitor	Non-inhibitor	0.7968
CYP450 2C9 Inhibitor	Non-inhibitor	0.8273
CYP450 2D6 Inhibitor	Non-inhibitor	0.9277
CYP450 2C19 Inhibitor	Non-inhibitor	0.7008
CYP450 3A4 Inhibitor	Non-inhibitor	0.7920
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8593
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9849
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9819
AMES Toxicity	AMES toxic	0.7754
Carcinogens	Carcinogens	0.6217
Fish Toxicity	High FHMT	0.9874
Tetrahymena Pyriformis Toxicity	High TPT	0.8746
Honey Bee Toxicity	High HBT	0.8147
Biodegradation	Not ready biodegradable	0.7808
Acute Oral Toxicity	IV	0.6184
Carcinogenicity (Three-class)	Non-required	0.5977

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.3949	LogS
Caco-2 Permeability	0.6384	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7458	LD50, mol/kg
Fish Toxicity	0.0103	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6424	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Tricarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Tricarboxylic acids and derivatives
Alternative Parents	Hydrocarbon derivatives Organic oxides Carbonyl compounds Enoate esters Acrylic acid esters
Molecular Framework	Aliphatic acyclic compounds
Substituents	Tricarboxylic acid or derivatives - Acrylic acid ester - Acrylic 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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.